 Entering Gaussian System, Link 0=g09
 Input=/home/long/gaussian/Cu_coord output1/plusglu/ligand_bound/newligand/Energy Calculations/crystal_high_Cu_mut_Ligand_Energy.com
 Output=/home/long/gaussian/Cu_coord output1/plusglu/ligand_bound/newligand/Energy Calculations/crystal_high_Cu_mut_Ligand_Energy.log
 Initial command:
 /home/long/gaussian/g09/l1.exe "/home/long/gaussian/Gau-3556.inp" -scrdir="/home/long/gaussian/"
 Entering Link 1 = /home/long/gaussian/g09/l1.exe PID=      3559.
  
 Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
            Gaussian, Inc.  All Rights Reserved.
  
 This is part of the Gaussian(R) 09 program.  It is based on
 the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
 the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
 the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
 the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
 the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
 the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
 the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
 University), and the Gaussian 82(TM) system (copyright 1983,
 Carnegie Mellon University). Gaussian is a federally registered
 trademark of Gaussian, Inc.
  
 This software contains proprietary and confidential information,
 including trade secrets, belonging to Gaussian, Inc.
  
 This software is provided under written license and may be
 used, copied, transmitted, or stored only in accord with that
 written license.
  
 The following legend is applicable only to US Government
 contracts under FAR:
  
                    RESTRICTED RIGHTS LEGEND
  
 Use, reproduction and disclosure by the US Government is
 subject to restrictions as set forth in subparagraphs (a)
 and (c) of the Commercial Computer Software - Restricted
 Rights clause in FAR 52.227-19.
  
 Gaussian, Inc.
 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
  
  
 ---------------------------------------------------------------
 Warning -- This program may not be used in any manner that
 competes with the business of Gaussian, Inc. or will provide
 assistance to any competitor of Gaussian, Inc.  The licensee
 of this program is prohibited from giving any competitor of
 Gaussian, Inc. access to this program.  By using this program,
 the user acknowledges that Gaussian, Inc. is engaged in the
 business of creating and licensing software in the field of
 computational chemistry and represents and warrants to the
 licensee that it is not a competitor of Gaussian, Inc. and that
 it will not use this program in any manner prohibited above.
 ---------------------------------------------------------------
  

 Cite this work as:
 Gaussian 09, Revision D.01,
 M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, 
 M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, 
 G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, 
 A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, 
 M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, 
 Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., 
 J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, 
 K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, 
 K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, 
 M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, 
 V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, 
 O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, 
 R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, 
 P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, 
 O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, 
 and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
 
 ******************************************
 Gaussian 09:  ES64L-G09RevD.01 24-Apr-2013
                21-Jun-2020 
 ******************************************
 %mem=6GB
 %chk=crystal_high_Cu_mut_Ligand_Energy.chk
 --------------------------------------------
 # b3pw91/6-311++g(3df,3pd) geom=connectivity
 --------------------------------------------
 1/38=1,57=2/1;
 2/12=2,17=6,18=5,40=1/2;
 3/5=4,6=6,7=1616,11=2,16=1,25=1,30=1,74=-6/1,2,3;
 4//1;
 5/5=2,38=5/2;
 6/7=2,8=2,9=2,10=2,28=1/1;
 99/5=1,9=1/99;
 ----
 5h8x
 ----
 Symbolic Z-matrix:
 Charge =  1 Multiplicity = 2
 C                    -1   -5.937     0.88711   1.04687 
 C                    0    -6.21107  -0.17544  -0.03795 
 C                    0    -5.15218  -1.29432  -0.07819 
 C                    0    -3.79252  -0.85158  -0.608 
 O                    0    -3.59703   0.21385  -1.24428 
 O                    0    -2.80401  -1.74571  -0.35329 
 C                    -1   -3.11195   3.76866  -2.61904 
 C                    0    -1.7723    3.84686  -3.38385 
 C                    0    -0.73586   2.91618  -2.81428 
 C                    0    -0.80494   1.97481  -1.80063 
 N                    0     0.57965   2.82539  -3.30827 
 C                    0     1.2523    1.85248  -2.60827 
 N                    0     0.43583   1.32869  -1.68532 
 C                    -1    3.9427    4.31987   1.66161 
 C                    0     4.34229   2.97325   2.30004 
 C                    0     3.57404   1.80517   1.74064 
 C                    0     2.52642   1.71631   0.83699 
 N                    0     3.84279   0.47553   2.10946 
 C                    0     2.97718  -0.35561   1.44085 
 N                    0     2.17161   0.37416   0.66155 
 H                    0    -4.97934   1.38986   0.86296 
 H                    0    -5.90821   0.43193   2.048 
 H                    0    -6.72287   1.65299   1.05282 
 H                    0    -7.19534  -0.63242   0.13745 
 H                    0    -6.25057   0.31169  -1.02028 
 H                    0    -5.00432  -1.74122   0.91427 
 H                    0    -5.48886  -2.11387  -0.73152 
 H                    0    -3.50479   2.74551  -2.60424 
 H                    0    -3.85611   4.41725  -3.09507 
 H                    0    -2.9909    4.09776  -1.57959 
 H                    0    -1.94526   3.59636  -4.44187 
 H                    0    -1.3981    4.88201  -3.36539 
 H                    0    -1.64898   1.68352  -1.19672 
 H                    0     0.9604    3.37473  -4.06832 
 H                    0     2.26526   1.53609  -2.79583 
 H                    0     4.12598   4.31599   0.58016 
 H                    0     2.88166   4.54027   1.83076 
 H                    0     4.5284    5.13491   2.10054 
 H                    0     4.18462   3.02944   3.3878 
 H                    0     5.42016   2.80844   2.1506 
 H                    0     2.00574   2.50418   0.3213 
 H                    0     4.55168   0.18129   2.76937 
 H                    0     2.94206  -1.42771   1.53747 
 O                    0    -0.65369  -1.26457  -1.4842 
 H                    0    -0.86752  -0.79914  -2.31816 
 H                    0    -1.85448  -1.50267  -0.82537 
 C                    0     3.35636  -1.95788  -1.87391 
 O                    0     2.58663  -0.96927  -2.03815 
 N                    0     2.8659   -3.21864  -1.62824 
 C                    0     1.43604  -3.51975  -1.66767 
 C                    0     0.72512  -3.41267  -0.31315 
 O                    0     0.9671   -2.44144   0.4881 
 N                    0    -0.20018  -4.35998  -0.05581 
 H                    0     0.93385  -2.77163  -2.2935 
 H                    0     1.28883  -4.51183  -2.11004 
 H                    0     3.51929  -3.97765  -1.4774 
 H                    0    -0.34655  -5.08397  -0.75064 
 C                    0    -1.14912  -4.30198   1.07361 
 H                    0    -1.72924  -5.22865   1.08807 
 H                    0    -0.60429  -4.21664   2.01974 
 H                    0    -1.82887  -3.45122   0.95144 
 C                    0     4.86643  -1.81936  -1.95097 
 H                    0     5.14676  -1.52699  -2.96963 
 H                    0     5.18885  -1.01586  -1.28056 
 H                    0     5.40043  -2.73986  -1.69266 
 C                    0    -1.75209   0.77595   4.60553 
 H                    0    -1.70805  -0.23122   5.04925 
 H                    0    -2.59068   1.28081   5.10325 
 C                    0    -2.07998   0.69567   3.09442 
 H                    0    -3.06345   0.22425   2.94851 
 H                    0    -2.14582   1.70208   2.6685 
 O                    0    -0.73301   0.36619   1.09666 
 C                    0    -1.07954  -0.07172   2.23674 
 N                    0    -0.58773  -1.25141   2.7101 
 H                    0    -0.86645  -1.60807   3.61341 
 H                    0     0.00221  -1.81481   2.09327 
 C                    0    -0.4459    1.54072   4.90736 
 H                    0    -0.50353   2.56978   4.52936 
 H                    0    -0.26126   1.589     5.98761 
 H                    0     0.42104   1.05746   4.43694 
 Cu                   0     0.68162  -0.31128  -0.48419 
 
 Stoichiometry    C23H44CuN7O6(1+,2)
 Framework group  C1[X(C23H44CuN7O6)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        5.936999   -0.887107    1.046870
      2          6           0        6.211065    0.175436   -0.037950
      3          6           0        5.152176    1.294322   -0.078186
      4          6           0        3.792524    0.851583   -0.607996
      5          8           0        3.597025   -0.213846   -1.244281
      6          8           0        2.804008    1.745713   -0.353294
      7          6           0        3.111952   -3.768657   -2.619039
      8          6           0        1.772297   -3.846861   -3.383848
      9          6           0        0.735859   -2.916179   -2.814278
     10          6           0        0.804936   -1.974807   -1.800630
     11          7           0       -0.579650   -2.825394   -3.308266
     12          6           0       -1.252297   -1.852484   -2.608267
     13          7           0       -0.435827   -1.328686   -1.685324
     14          6           0       -3.942698   -4.319874    1.661608
     15          6           0       -4.342294   -2.973249    2.300044
     16          6           0       -3.574040   -1.805172    1.740639
     17          6           0       -2.526423   -1.716309    0.836985
     18          7           0       -3.842790   -0.475525    2.109461
     19          6           0       -2.977183    0.355609    1.440853
     20          7           0       -2.171613   -0.374158    0.661551
     21          1           0        4.979344   -1.389861    0.862955
     22          1           0        5.908205   -0.431928    2.047996
     23          1           0        6.722874   -1.652990    1.052821
     24          1           0        7.195344    0.632423    0.137449
     25          1           0        6.250571   -0.311689   -1.020282
     26          1           0        5.004325    1.741221    0.914267
     27          1           0        5.488862    2.113868   -0.731521
     28          1           0        3.504789   -2.745512   -2.604238
     29          1           0        3.856114   -4.417247   -3.095073
     30          1           0        2.990895   -4.097757   -1.579590
     31          1           0        1.945259   -3.596360   -4.441871
     32          1           0        1.398101   -4.882008   -3.365386
     33          1           0        1.648975   -1.683516   -1.196715
     34          1           0       -0.960402   -3.374727   -4.068322
     35          1           0       -2.265261   -1.536085   -2.795833
     36          1           0       -4.125981   -4.315988    0.580162
     37          1           0       -2.881658   -4.540269    1.830757
     38          1           0       -4.528397   -5.134910    2.100535
     39          1           0       -4.184623   -3.029441    3.387804
     40          1           0       -5.420163   -2.808440    2.150595
     41          1           0       -2.005741   -2.504182    0.321299
     42          1           0       -4.551682   -0.181286    2.769374
     43          1           0       -2.942061    1.427709    1.537465
     44          8           0        0.653691    1.264569   -1.484200
     45          1           0        0.867520    0.799140   -2.318156
     46          1           0        1.854481    1.502668   -0.825371
     47          6           0       -3.356359    1.957877   -1.873910
     48          8           0       -2.586625    0.969270   -2.038146
     49          7           0       -2.865900    3.218643   -1.628235
     50          6           0       -1.436036    3.519746   -1.667667
     51          6           0       -0.725120    3.412665   -0.313145
     52          8           0       -0.967103    2.441441    0.488099
     53          7           0        0.200181    4.359981   -0.055813
     54          1           0       -0.933847    2.771631   -2.293500
     55          1           0       -1.288825    4.511833   -2.110040
     56          1           0       -3.519291    3.977649   -1.477400
     57          1           0        0.346546    5.083967   -0.750639
     58          6           0        1.149123    4.301975    1.073605
     59          1           0        1.729240    5.228645    1.088070
     60          1           0        0.604291    4.216636    2.019743
     61          1           0        1.828869    3.451222    0.951439
     62          6           0       -4.866434    1.819358   -1.950968
     63          1           0       -5.146760    1.526991   -2.969634
     64          1           0       -5.188848    1.015862   -1.280563
     65          1           0       -5.400432    2.739855   -1.692660
     66          6           0        1.752093   -0.775947    4.605527
     67          1           0        1.708048    0.231218    5.049248
     68          1           0        2.590678   -1.280807    5.103252
     69          6           0        2.079983   -0.695669    3.094417
     70          1           0        3.063454   -0.224246    2.948507
     71          1           0        2.145825   -1.702083    2.668500
     72          8           0        0.733012   -0.366188    1.096656
     73          6           0        1.079535    0.071716    2.236739
     74          7           0        0.587726    1.251406    2.710101
     75          1           0        0.866452    1.608069    3.613409
     76          1           0       -0.002213    1.814812    2.093267
     77          6           0        0.445899   -1.540719    4.907363
     78          1           0        0.503534   -2.569775    4.529356
     79          1           0        0.261261   -1.589003    5.987610
     80          1           0       -0.421040   -1.057457    4.436940
     81         29           0       -0.681618    0.311279   -0.484194
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0988172      0.0753236      0.0711517
 Standard basis: 6-311++G(3df,3pd) (5D, 7F)
 There are  2556 symmetry adapted cartesian basis functions of A   symmetry.
 There are  2277 symmetry adapted basis functions of A   symmetry.
  2277 basis functions,  3141 primitive gaussians,  2556 cartesian basis functions
   154 alpha electrons      153 beta electrons
       nuclear repulsion energy      5503.4590303113 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
 NBasis=  2277 RedAO= T EigKep=  1.23D-06  NBF=  2277
 NBsUse=  2273 1.00D-06 EigRej=  7.87D-07 NBFU=  2273
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  408 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  408 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Restarting incremental Fock formation.
 Restarting incremental Fock formation.
 SCF Done:  E(UB3PW91) =  -3377.95202726     A.U. after   43 cycles
            NFock= 43  Conv=0.61D-09     -V/T= 2.0034
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7521 S= 0.5010
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7521,   after     0.7500

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
 Alpha Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A)
 Beta  Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A)
 The electronic state is 2-A.
 Alpha  occ. eigenvalues -- -323.11272 -38.94927 -34.18281 -34.16397 -34.14847
 Alpha  occ. eigenvalues --  -19.20772 -19.18924 -19.17876 -19.17036 -19.15576
 Alpha  occ. eigenvalues --  -19.13980 -14.47575 -14.45789 -14.45758 -14.45096
 Alpha  occ. eigenvalues --  -14.43084 -14.41452 -14.41256 -10.38618 -10.37672
 Alpha  occ. eigenvalues --  -10.35965 -10.33438 -10.33397 -10.31771 -10.31500
 Alpha  occ. eigenvalues --  -10.30888 -10.28904 -10.28770 -10.28470 -10.27306
 Alpha  occ. eigenvalues --  -10.26834 -10.26043 -10.25256 -10.25167 -10.25029
 Alpha  occ. eigenvalues --  -10.24381 -10.22991 -10.22381 -10.21741 -10.21133
 Alpha  occ. eigenvalues --  -10.20004  -4.47730  -3.00314  -2.96758  -2.93820
 Alpha  occ. eigenvalues --   -1.14500  -1.13094  -1.12624  -1.11662  -1.11190
 Alpha  occ. eigenvalues --   -1.10691  -1.04034  -1.03478  -1.03305  -1.01588
 Alpha  occ. eigenvalues --   -0.99482  -0.99051  -0.97065  -0.89738  -0.87790
 Alpha  occ. eigenvalues --   -0.87634  -0.87460  -0.84635  -0.83545  -0.83047
 Alpha  occ. eigenvalues --   -0.80801  -0.79163  -0.79060  -0.76254  -0.74232
 Alpha  occ. eigenvalues --   -0.73310  -0.71896  -0.71345  -0.70860  -0.70329
 Alpha  occ. eigenvalues --   -0.70018  -0.69138  -0.67099  -0.66943  -0.66579
 Alpha  occ. eigenvalues --   -0.64748  -0.64086  -0.63416  -0.62671  -0.61319
 Alpha  occ. eigenvalues --   -0.60960  -0.59063  -0.58122  -0.57145  -0.56699
 Alpha  occ. eigenvalues --   -0.56400  -0.55882  -0.55499  -0.54988  -0.54699
 Alpha  occ. eigenvalues --   -0.54606  -0.54454  -0.54340  -0.53677  -0.53320
 Alpha  occ. eigenvalues --   -0.52954  -0.52882  -0.52776  -0.52225  -0.51988
 Alpha  occ. eigenvalues --   -0.51767  -0.51687  -0.51342  -0.50896  -0.50405
 Alpha  occ. eigenvalues --   -0.50071  -0.49920  -0.49671  -0.49485  -0.48586
 Alpha  occ. eigenvalues --   -0.47975  -0.47457  -0.47014  -0.46789  -0.46746
 Alpha  occ. eigenvalues --   -0.46419  -0.46217  -0.45768  -0.45529  -0.45096
 Alpha  occ. eigenvalues --   -0.44360  -0.44309  -0.44087  -0.43646  -0.43276
 Alpha  occ. eigenvalues --   -0.43070  -0.42885  -0.42515  -0.42394  -0.42247
 Alpha  occ. eigenvalues --   -0.41764  -0.40609  -0.40031  -0.39720  -0.39492
 Alpha  occ. eigenvalues --   -0.39216  -0.38957  -0.38530  -0.37956  -0.37270
 Alpha  occ. eigenvalues --   -0.36735  -0.36479  -0.35234  -0.34793  -0.34263
 Alpha  occ. eigenvalues --   -0.33919  -0.33631  -0.32019  -0.31456
 Alpha virt. eigenvalues --   -0.11743  -0.11013  -0.10003  -0.09540  -0.09015
 Alpha virt. eigenvalues --   -0.08962  -0.08644  -0.07999  -0.07723  -0.07336
 Alpha virt. eigenvalues --   -0.06971  -0.06573  -0.05917  -0.05716  -0.05481
 Alpha virt. eigenvalues --   -0.05334  -0.04974  -0.04872  -0.04633  -0.04414
 Alpha virt. eigenvalues --   -0.04200  -0.03899  -0.03720  -0.03440  -0.03260
 Alpha virt. eigenvalues --   -0.02849  -0.02753  -0.02490  -0.02268  -0.01940
 Alpha virt. eigenvalues --   -0.01824  -0.01723  -0.01565  -0.01237  -0.01113
 Alpha virt. eigenvalues --   -0.00845  -0.00681  -0.00600  -0.00166  -0.00076
 Alpha virt. eigenvalues --    0.00126   0.00496   0.00539   0.00780   0.00976
 Alpha virt. eigenvalues --    0.01175   0.01423   0.01471   0.01693   0.01751
 Alpha virt. eigenvalues --    0.02088   0.02305   0.02391   0.02588   0.02691
 Alpha virt. eigenvalues --    0.02920   0.02971   0.03099   0.03385   0.03424
 Alpha virt. eigenvalues --    0.03734   0.03841   0.04020   0.04104   0.04330
 Alpha virt. eigenvalues --    0.04443   0.04511   0.04707   0.04714   0.04988
 Alpha virt. eigenvalues --    0.05097   0.05181   0.05343   0.05598   0.05707
 Alpha virt. eigenvalues --    0.05806   0.05939   0.06059   0.06178   0.06330
 Alpha virt. eigenvalues --    0.06400   0.06677   0.06742   0.07052   0.07167
 Alpha virt. eigenvalues --    0.07313   0.07338   0.07677   0.07810   0.07895
 Alpha virt. eigenvalues --    0.07940   0.08047   0.08179   0.08330   0.08416
 Alpha virt. eigenvalues --    0.08564   0.08644   0.08747   0.09014   0.09107
 Alpha virt. eigenvalues --    0.09237   0.09304   0.09395   0.09522   0.09565
 Alpha virt. eigenvalues --    0.09647   0.09825   0.09908   0.10137   0.10337
 Alpha virt. eigenvalues --    0.10438   0.10480   0.10673   0.10743   0.10848
 Alpha virt. eigenvalues --    0.10993   0.11074   0.11160   0.11195   0.11390
 Alpha virt. eigenvalues --    0.11623   0.11722   0.11808   0.11838   0.11910
 Alpha virt. eigenvalues --    0.12107   0.12205   0.12380   0.12542   0.12688
 Alpha virt. eigenvalues --    0.12799   0.13013   0.13103   0.13259   0.13482
 Alpha virt. eigenvalues --    0.13572   0.13717   0.13826   0.13952   0.14220
 Alpha virt. eigenvalues --    0.14259   0.14497   0.14743   0.14930   0.15062
 Alpha virt. eigenvalues --    0.15199   0.15411   0.15725   0.15750   0.15873
 Alpha virt. eigenvalues --    0.16088   0.16202   0.16374   0.16486   0.16685
 Alpha virt. eigenvalues --    0.16733   0.16943   0.17203   0.17222   0.17412
 Alpha virt. eigenvalues --    0.17550   0.17815   0.17926   0.18017   0.18173
 Alpha virt. eigenvalues --    0.18262   0.18465   0.18659   0.18802   0.19014
 Alpha virt. eigenvalues --    0.19200   0.19293   0.19568   0.19727   0.19843
 Alpha virt. eigenvalues --    0.19983   0.20151   0.20416   0.20600   0.20650
 Alpha virt. eigenvalues --    0.20842   0.20929   0.21071   0.21091   0.21450
 Alpha virt. eigenvalues --    0.21590   0.21866   0.21954   0.22133   0.22352
 Alpha virt. eigenvalues --    0.22493   0.22696   0.22913   0.23005   0.23326
 Alpha virt. eigenvalues --    0.23475   0.23615   0.23628   0.23946   0.23999
 Alpha virt. eigenvalues --    0.24114   0.24194   0.24425   0.24662   0.24906
 Alpha virt. eigenvalues --    0.25043   0.25259   0.25357   0.25517   0.25629
 Alpha virt. eigenvalues --    0.25832   0.25958   0.26117   0.26403   0.26543
 Alpha virt. eigenvalues --    0.26653   0.26733   0.27121   0.27144   0.27187
 Alpha virt. eigenvalues --    0.27432   0.27589   0.27718   0.27960   0.28083
 Alpha virt. eigenvalues --    0.28165   0.28222   0.28414   0.28793   0.28918
 Alpha virt. eigenvalues --    0.29078   0.29313   0.29377   0.29629   0.29697
 Alpha virt. eigenvalues --    0.30079   0.30167   0.30335   0.30536   0.30768
 Alpha virt. eigenvalues --    0.30963   0.31009   0.31342   0.31446   0.31948
 Alpha virt. eigenvalues --    0.31963   0.32139   0.32369   0.32468   0.32560
 Alpha virt. eigenvalues --    0.32666   0.32962   0.33045   0.33271   0.33322
 Alpha virt. eigenvalues --    0.33727   0.33949   0.34135   0.34305   0.34504
 Alpha virt. eigenvalues --    0.34585   0.34697   0.35082   0.35167   0.35329
 Alpha virt. eigenvalues --    0.35427   0.35580   0.35797   0.35961   0.35982
 Alpha virt. eigenvalues --    0.36344   0.36410   0.36698   0.37049   0.37115
 Alpha virt. eigenvalues --    0.37232   0.37609   0.37830   0.38207   0.38363
 Alpha virt. eigenvalues --    0.38514   0.38571   0.38951   0.39041   0.39135
 Alpha virt. eigenvalues --    0.39557   0.39763   0.39832   0.39934   0.40013
 Alpha virt. eigenvalues --    0.40483   0.40571   0.40704   0.40886   0.41148
 Alpha virt. eigenvalues --    0.41510   0.41839   0.42019   0.42254   0.42389
 Alpha virt. eigenvalues --    0.42680   0.43054   0.43185   0.43215   0.43533
 Alpha virt. eigenvalues --    0.43705   0.44020   0.44089   0.44401   0.44461
 Alpha virt. eigenvalues --    0.44648   0.44925   0.44970   0.45092   0.45280
 Alpha virt. eigenvalues --    0.45409   0.45615   0.45752   0.46061   0.46367
 Alpha virt. eigenvalues --    0.46517   0.46594   0.46732   0.47005   0.47230
 Alpha virt. eigenvalues --    0.47269   0.47548   0.47649   0.47857   0.47994
 Alpha virt. eigenvalues --    0.48152   0.48436   0.48542   0.48588   0.48768
 Alpha virt. eigenvalues --    0.49041   0.49315   0.49337   0.49400   0.49632
 Alpha virt. eigenvalues --    0.49921   0.49939   0.50111   0.50208   0.50448
 Alpha virt. eigenvalues --    0.50719   0.50835   0.50855   0.51123   0.51278
 Alpha virt. eigenvalues --    0.51592   0.51705   0.51760   0.51883   0.52135
 Alpha virt. eigenvalues --    0.52348   0.52478   0.52530   0.52855   0.52973
 Alpha virt. eigenvalues --    0.53118   0.53389   0.53473   0.53534   0.53837
 Alpha virt. eigenvalues --    0.54051   0.54106   0.54182   0.54454   0.54618
 Alpha virt. eigenvalues --    0.54803   0.54971   0.55122   0.55444   0.55577
 Alpha virt. eigenvalues --    0.55815   0.55980   0.56220   0.56511   0.56679
 Alpha virt. eigenvalues --    0.56876   0.56989   0.57233   0.57387   0.57649
 Alpha virt. eigenvalues --    0.57734   0.57948   0.58132   0.58428   0.58642
 Alpha virt. eigenvalues --    0.58881   0.58965   0.59172   0.59353   0.59580
 Alpha virt. eigenvalues --    0.59884   0.59941   0.60160   0.60486   0.60536
 Alpha virt. eigenvalues --    0.60918   0.60954   0.61258   0.61583   0.61685
 Alpha virt. eigenvalues --    0.61785   0.61962   0.62088   0.62246   0.62588
 Alpha virt. eigenvalues --    0.62850   0.62923   0.63003   0.63226   0.63359
 Alpha virt. eigenvalues --    0.63678   0.63832   0.64047   0.64290   0.64345
 Alpha virt. eigenvalues --    0.64570   0.64843   0.65219   0.65556   0.65752
 Alpha virt. eigenvalues --    0.65926   0.66031   0.66485   0.66705   0.66874
 Alpha virt. eigenvalues --    0.67101   0.67178   0.67588   0.67836   0.67976
 Alpha virt. eigenvalues --    0.68092   0.68264   0.68485   0.68685   0.69065
 Alpha virt. eigenvalues --    0.69171   0.69386   0.69640   0.69903   0.69978
 Alpha virt. eigenvalues --    0.70091   0.70266   0.70375   0.70657   0.70976
 Alpha virt. eigenvalues --    0.71185   0.71279   0.71445   0.71687   0.71912
 Alpha virt. eigenvalues --    0.71986   0.72315   0.72652   0.72758   0.72831
 Alpha virt. eigenvalues --    0.73018   0.73300   0.73501   0.73672   0.73752
 Alpha virt. eigenvalues --    0.74059   0.74108   0.74498   0.74739   0.75051
 Alpha virt. eigenvalues --    0.75109   0.75349   0.75525   0.75642   0.75926
 Alpha virt. eigenvalues --    0.76108   0.76174   0.76378   0.76630   0.76816
 Alpha virt. eigenvalues --    0.77047   0.77093   0.77431   0.77574   0.77767
 Alpha virt. eigenvalues --    0.78058   0.78145   0.78260   0.78637   0.78727
 Alpha virt. eigenvalues --    0.78951   0.79011   0.79282   0.79411   0.79704
 Alpha virt. eigenvalues --    0.79921   0.80091   0.80387   0.80518   0.80554
 Alpha virt. eigenvalues --    0.80827   0.80962   0.81204   0.81323   0.81693
 Alpha virt. eigenvalues --    0.82010   0.82153   0.82400   0.82551   0.82766
 Alpha virt. eigenvalues --    0.83136   0.83156   0.83327   0.83585   0.83766
 Alpha virt. eigenvalues --    0.83908   0.84122   0.84488   0.84763   0.84910
 Alpha virt. eigenvalues --    0.85151   0.85199   0.85530   0.85652   0.85890
 Alpha virt. eigenvalues --    0.85955   0.86246   0.86330   0.86624   0.86983
 Alpha virt. eigenvalues --    0.87161   0.87332   0.87566   0.87691   0.87809
 Alpha virt. eigenvalues --    0.87954   0.88167   0.88297   0.88717   0.89013
 Alpha virt. eigenvalues --    0.89143   0.89370   0.89405   0.89686   0.89951
 Alpha virt. eigenvalues --    0.90300   0.90576   0.90687   0.90884   0.91007
 Alpha virt. eigenvalues --    0.91304   0.91781   0.91871   0.92170   0.92244
 Alpha virt. eigenvalues --    0.92588   0.92910   0.93212   0.93454   0.93635
 Alpha virt. eigenvalues --    0.93807   0.93863   0.94167   0.94443   0.94785
 Alpha virt. eigenvalues --    0.94907   0.95052   0.95591   0.95668   0.95943
 Alpha virt. eigenvalues --    0.96204   0.96247   0.96491   0.96712   0.96933
 Alpha virt. eigenvalues --    0.97103   0.97391   0.97542   0.97741   0.97945
 Alpha virt. eigenvalues --    0.98094   0.98335   0.98533   0.98839   0.99109
 Alpha virt. eigenvalues --    0.99328   0.99464   0.99733   1.00087   1.00347
 Alpha virt. eigenvalues --    1.00563   1.00719   1.01038   1.01270   1.01531
 Alpha virt. eigenvalues --    1.01603   1.01853   1.02055   1.02310   1.02553
 Alpha virt. eigenvalues --    1.03000   1.03020   1.03310   1.03425   1.03521
 Alpha virt. eigenvalues --    1.03833   1.04224   1.04693   1.04884   1.05169
 Alpha virt. eigenvalues --    1.05471   1.05521   1.05793   1.05945   1.06293
 Alpha virt. eigenvalues --    1.06503   1.06633   1.07192   1.07354   1.07448
 Alpha virt. eigenvalues --    1.07810   1.07993   1.08278   1.08531   1.08756
 Alpha virt. eigenvalues --    1.08895   1.09186   1.09595   1.10029   1.10468
 Alpha virt. eigenvalues --    1.10613   1.10988   1.11360   1.11710   1.11857
 Alpha virt. eigenvalues --    1.12033   1.12303   1.12504   1.12759   1.12840
 Alpha virt. eigenvalues --    1.13379   1.13523   1.14014   1.14296   1.14473
 Alpha virt. eigenvalues --    1.14786   1.15503   1.15687   1.15927   1.16125
 Alpha virt. eigenvalues --    1.16651   1.16819   1.17124   1.17407   1.17704
 Alpha virt. eigenvalues --    1.17943   1.18233   1.18534   1.19086   1.19338
 Alpha virt. eigenvalues --    1.19748   1.20195   1.20360   1.20547   1.21424
 Alpha virt. eigenvalues --    1.21650   1.21942   1.22537   1.22989   1.23249
 Alpha virt. eigenvalues --    1.23455   1.23691   1.24011   1.24408   1.25414
 Alpha virt. eigenvalues --    1.25747   1.25885   1.26134   1.26555   1.26843
 Alpha virt. eigenvalues --    1.27355   1.28104   1.28549   1.28793   1.29158
 Alpha virt. eigenvalues --    1.29603   1.29835   1.30137   1.31034   1.31325
 Alpha virt. eigenvalues --    1.31502   1.31799   1.32793   1.32873   1.33271
 Alpha virt. eigenvalues --    1.33474   1.33714   1.34561   1.35294   1.35638
 Alpha virt. eigenvalues --    1.36286   1.36514   1.36710   1.37494   1.37658
 Alpha virt. eigenvalues --    1.38286   1.38941   1.39234   1.39615   1.39890
 Alpha virt. eigenvalues --    1.40105   1.40435   1.40961   1.41527   1.41602
 Alpha virt. eigenvalues --    1.42085   1.43170   1.43336   1.43746   1.43909
 Alpha virt. eigenvalues --    1.44195   1.44390   1.44469   1.45065   1.45858
 Alpha virt. eigenvalues --    1.46175   1.46604   1.47308   1.47555   1.48091
 Alpha virt. eigenvalues --    1.48302   1.48798   1.49208   1.49529   1.50228
 Alpha virt. eigenvalues --    1.50712   1.51105   1.51537   1.51975   1.52425
 Alpha virt. eigenvalues --    1.52711   1.53404   1.53897   1.54026   1.54357
 Alpha virt. eigenvalues --    1.54825   1.55133   1.55689   1.55979   1.56184
 Alpha virt. eigenvalues --    1.56673   1.57261   1.57445   1.57615   1.58359
 Alpha virt. eigenvalues --    1.58702   1.58767   1.59183   1.59651   1.59826
 Alpha virt. eigenvalues --    1.60177   1.60588   1.60953   1.61188   1.61812
 Alpha virt. eigenvalues --    1.61982   1.62220   1.62566   1.63105   1.63359
 Alpha virt. eigenvalues --    1.63783   1.64253   1.64612   1.65013   1.65248
 Alpha virt. eigenvalues --    1.65370   1.65686   1.66010   1.66162   1.66603
 Alpha virt. eigenvalues --    1.66784   1.67288   1.67749   1.68222   1.68314
 Alpha virt. eigenvalues --    1.68507   1.68853   1.69030   1.69359   1.69598
 Alpha virt. eigenvalues --    1.69776   1.70062   1.70218   1.70653   1.71169
 Alpha virt. eigenvalues --    1.71436   1.71900   1.72220   1.72484   1.72674
 Alpha virt. eigenvalues --    1.72993   1.73272   1.73326   1.74080   1.74268
 Alpha virt. eigenvalues --    1.74597   1.74660   1.75016   1.75213   1.75550
 Alpha virt. eigenvalues --    1.76048   1.76160   1.76546   1.76893   1.77071
 Alpha virt. eigenvalues --    1.77410   1.77813   1.78114   1.78397   1.78811
 Alpha virt. eigenvalues --    1.79047   1.79547   1.79944   1.80243   1.80721
 Alpha virt. eigenvalues --    1.80893   1.81502   1.81892   1.82038   1.82255
 Alpha virt. eigenvalues --    1.82309   1.82751   1.83215   1.83553   1.83633
 Alpha virt. eigenvalues --    1.84443   1.84546   1.84781   1.85053   1.85293
 Alpha virt. eigenvalues --    1.85757   1.86204   1.86364   1.86397   1.86803
 Alpha virt. eigenvalues --    1.87044   1.87232   1.87346   1.87776   1.87984
 Alpha virt. eigenvalues --    1.88287   1.88481   1.89191   1.89674   1.90007
 Alpha virt. eigenvalues --    1.90383   1.90777   1.90968   1.91114   1.91217
 Alpha virt. eigenvalues --    1.91589   1.91950   1.92379   1.92642   1.93272
 Alpha virt. eigenvalues --    1.93937   1.94317   1.94424   1.94691   1.94917
 Alpha virt. eigenvalues --    1.94990   1.95391   1.95912   1.96181   1.96658
 Alpha virt. eigenvalues --    1.97055   1.97118   1.97383   1.97570   1.98193
 Alpha virt. eigenvalues --    1.98616   1.98931   1.99107   1.99385   1.99705
 Alpha virt. eigenvalues --    2.00160   2.00359   2.00679   2.01152   2.01892
 Alpha virt. eigenvalues --    2.02171   2.03086   2.03199   2.03579   2.03926
 Alpha virt. eigenvalues --    2.04315   2.04458   2.05032   2.05274   2.05700
 Alpha virt. eigenvalues --    2.06130   2.06657   2.06719   2.07427   2.07808
 Alpha virt. eigenvalues --    2.08520   2.08865   2.09150   2.09620   2.10128
 Alpha virt. eigenvalues --    2.10798   2.11769   2.11868   2.12419   2.13295
 Alpha virt. eigenvalues --    2.13700   2.13756   2.13909   2.14591   2.14923
 Alpha virt. eigenvalues --    2.15170   2.15635   2.15978   2.16256   2.16814
 Alpha virt. eigenvalues --    2.17509   2.17827   2.18200   2.19484   2.19661
 Alpha virt. eigenvalues --    2.19981   2.20166   2.20733   2.21085   2.21301
 Alpha virt. eigenvalues --    2.22165   2.22448   2.23012   2.23189   2.23770
 Alpha virt. eigenvalues --    2.24472   2.24600   2.25174   2.25570   2.26307
 Alpha virt. eigenvalues --    2.26857   2.27420   2.28048   2.28328   2.28733
 Alpha virt. eigenvalues --    2.29111   2.30299   2.30348   2.30947   2.31220
 Alpha virt. eigenvalues --    2.31406   2.31664   2.32382   2.32711   2.32916
 Alpha virt. eigenvalues --    2.33363   2.33723   2.34065   2.34618   2.34719
 Alpha virt. eigenvalues --    2.35437   2.35952   2.36291   2.36610   2.37049
 Alpha virt. eigenvalues --    2.37443   2.37971   2.38155   2.38477   2.39096
 Alpha virt. eigenvalues --    2.39267   2.39545   2.39965   2.40145   2.40679
 Alpha virt. eigenvalues --    2.41228   2.41473   2.42079   2.42203   2.42545
 Alpha virt. eigenvalues --    2.43267   2.43667   2.44105   2.44679   2.44946
 Alpha virt. eigenvalues --    2.45336   2.45569   2.46651   2.46907   2.47153
 Alpha virt. eigenvalues --    2.47609   2.47909   2.48294   2.49328   2.49452
 Alpha virt. eigenvalues --    2.49840   2.50159   2.50635   2.50955   2.51305
 Alpha virt. eigenvalues --    2.51851   2.52313   2.52937   2.53601   2.53739
 Alpha virt. eigenvalues --    2.54154   2.54266   2.54902   2.55076   2.55575
 Alpha virt. eigenvalues --    2.56506   2.56748   2.57214   2.57599   2.57797
 Alpha virt. eigenvalues --    2.57881   2.58060   2.58606   2.59120   2.59627
 Alpha virt. eigenvalues --    2.59693   2.60002   2.60345   2.60897   2.61133
 Alpha virt. eigenvalues --    2.61704   2.61932   2.62364   2.62913   2.63041
 Alpha virt. eigenvalues --    2.63250   2.63460   2.63942   2.64296   2.64799
 Alpha virt. eigenvalues --    2.64926   2.65127   2.65385   2.65682   2.66031
 Alpha virt. eigenvalues --    2.66290   2.66737   2.67215   2.67722   2.68143
 Alpha virt. eigenvalues --    2.68784   2.69141   2.69585   2.69834   2.70117
 Alpha virt. eigenvalues --    2.70816   2.71112   2.71267   2.71578   2.71739
 Alpha virt. eigenvalues --    2.72165   2.72440   2.73117   2.73294   2.73732
 Alpha virt. eigenvalues --    2.73822   2.74763   2.74967   2.75312   2.75387
 Alpha virt. eigenvalues --    2.75943   2.76392   2.76841   2.77418   2.77954
 Alpha virt. eigenvalues --    2.78132   2.78421   2.78992   2.79820   2.80061
 Alpha virt. eigenvalues --    2.80360   2.80500   2.81054   2.81191   2.81885
 Alpha virt. eigenvalues --    2.82556   2.83010   2.83155   2.83265   2.84143
 Alpha virt. eigenvalues --    2.84415   2.84968   2.85203   2.85486   2.86028
 Alpha virt. eigenvalues --    2.86242   2.86583   2.86777   2.87339   2.87728
 Alpha virt. eigenvalues --    2.87988   2.88257   2.88421   2.88933   2.89257
 Alpha virt. eigenvalues --    2.89565   2.89808   2.90400   2.90496   2.91268
 Alpha virt. eigenvalues --    2.91478   2.91845   2.92427   2.92593   2.92666
 Alpha virt. eigenvalues --    2.92974   2.93176   2.93581   2.93628   2.93951
 Alpha virt. eigenvalues --    2.94189   2.94380   2.94505   2.94789   2.95200
 Alpha virt. eigenvalues --    2.95870   2.96314   2.96587   2.96874   2.97046
 Alpha virt. eigenvalues --    2.97126   2.97227   2.97773   2.98223   2.98486
 Alpha virt. eigenvalues --    2.98719   2.99195   2.99759   2.99887   3.00144
 Alpha virt. eigenvalues --    3.00642   3.00904   3.01231   3.01506   3.01608
 Alpha virt. eigenvalues --    3.01918   3.02007   3.02450   3.02808   3.02965
 Alpha virt. eigenvalues --    3.03611   3.03915   3.04130   3.04570   3.04618
 Alpha virt. eigenvalues --    3.05262   3.05484   3.05821   3.06127   3.06396
 Alpha virt. eigenvalues --    3.06576   3.06696   3.07064   3.07384   3.07626
 Alpha virt. eigenvalues --    3.07862   3.08288   3.08513   3.08951   3.09601
 Alpha virt. eigenvalues --    3.09724   3.10121   3.10313   3.10431   3.10742
 Alpha virt. eigenvalues --    3.11003   3.11528   3.11771   3.12047   3.12188
 Alpha virt. eigenvalues --    3.12372   3.12648   3.12840   3.13390   3.13720
 Alpha virt. eigenvalues --    3.14029   3.14308   3.14505   3.14997   3.15409
 Alpha virt. eigenvalues --    3.15761   3.15968   3.16315   3.16675   3.17129
 Alpha virt. eigenvalues --    3.17381   3.17594   3.18271   3.18367   3.18432
 Alpha virt. eigenvalues --    3.18776   3.19697   3.19977   3.20043   3.20550
 Alpha virt. eigenvalues --    3.21002   3.21427   3.21790   3.22165   3.22684
 Alpha virt. eigenvalues --    3.22983   3.23236   3.23289   3.23617   3.23987
 Alpha virt. eigenvalues --    3.24160   3.24436   3.24824   3.25500   3.25868
 Alpha virt. eigenvalues --    3.25923   3.26238   3.26625   3.26964   3.27271
 Alpha virt. eigenvalues --    3.27375   3.27759   3.28092   3.28542   3.29030
 Alpha virt. eigenvalues --    3.29540   3.29654   3.29886   3.30495   3.31325
 Alpha virt. eigenvalues --    3.31434   3.32221   3.32514   3.32575   3.32827
 Alpha virt. eigenvalues --    3.33223   3.33812   3.34196   3.34573   3.35059
 Alpha virt. eigenvalues --    3.35586   3.35899   3.36422   3.36881   3.37071
 Alpha virt. eigenvalues --    3.37350   3.37641   3.38031   3.38343   3.38866
 Alpha virt. eigenvalues --    3.39264   3.39447   3.39884   3.40460   3.40719
 Alpha virt. eigenvalues --    3.41002   3.41553   3.41761   3.42513   3.43191
 Alpha virt. eigenvalues --    3.43359   3.43634   3.43855   3.44204   3.44362
 Alpha virt. eigenvalues --    3.44574   3.44853   3.45349   3.45535   3.46134
 Alpha virt. eigenvalues --    3.46194   3.46843   3.47099   3.47212   3.47499
 Alpha virt. eigenvalues --    3.47660   3.47973   3.48690   3.49049   3.49217
 Alpha virt. eigenvalues --    3.49453   3.49818   3.50262   3.50653   3.51162
 Alpha virt. eigenvalues --    3.51421   3.51967   3.52130   3.52445   3.52912
 Alpha virt. eigenvalues --    3.53124   3.53214   3.53697   3.54026   3.54129
 Alpha virt. eigenvalues --    3.54427   3.55011   3.55376   3.55850   3.56210
 Alpha virt. eigenvalues --    3.56850   3.57239   3.57541   3.58233   3.59158
 Alpha virt. eigenvalues --    3.59389   3.60332   3.60575   3.61219   3.62104
 Alpha virt. eigenvalues --    3.62525   3.63130   3.63338   3.63771   3.64885
 Alpha virt. eigenvalues --    3.65344   3.65959   3.66264   3.66660   3.67584
 Alpha virt. eigenvalues --    3.67874   3.68109   3.68882   3.69521   3.69809
 Alpha virt. eigenvalues --    3.70170   3.70480   3.70692   3.71470   3.72091
 Alpha virt. eigenvalues --    3.72746   3.73998   3.74152   3.74315   3.75554
 Alpha virt. eigenvalues --    3.75788   3.76925   3.77357   3.77651   3.78517
 Alpha virt. eigenvalues --    3.79272   3.80253   3.80409   3.80880   3.81444
 Alpha virt. eigenvalues --    3.82235   3.82588   3.82977   3.83693   3.83813
 Alpha virt. eigenvalues --    3.84343   3.85315   3.86006   3.86215   3.87232
 Alpha virt. eigenvalues --    3.87409   3.88209   3.88540   3.89063   3.89833
 Alpha virt. eigenvalues --    3.90165   3.90554   3.90936   3.91267   3.91460
 Alpha virt. eigenvalues --    3.91552   3.92444   3.92829   3.93201   3.93315
 Alpha virt. eigenvalues --    3.94219   3.94786   3.95661   3.96083   3.96231
 Alpha virt. eigenvalues --    3.96326   3.96631   3.97063   3.97717   3.98462
 Alpha virt. eigenvalues --    3.98967   3.99405   3.99819   4.01219   4.01426
 Alpha virt. eigenvalues --    4.02079   4.02338   4.02697   4.03803   4.04074
 Alpha virt. eigenvalues --    4.04700   4.05099   4.05464   4.05962   4.06191
 Alpha virt. eigenvalues --    4.06451   4.06801   4.07058   4.07745   4.08683
 Alpha virt. eigenvalues --    4.08869   4.09216   4.10401   4.11028   4.11245
 Alpha virt. eigenvalues --    4.11531   4.12139   4.12352   4.12783   4.13098
 Alpha virt. eigenvalues --    4.13920   4.14367   4.14529   4.14721   4.14898
 Alpha virt. eigenvalues --    4.15332   4.15448   4.15781   4.16571   4.17092
 Alpha virt. eigenvalues --    4.17172   4.17630   4.18073   4.18258   4.18429
 Alpha virt. eigenvalues --    4.18666   4.18910   4.19177   4.19942   4.20442
 Alpha virt. eigenvalues --    4.20681   4.20877   4.21306   4.21417   4.21711
 Alpha virt. eigenvalues --    4.22239   4.22713   4.23249   4.23432   4.24120
 Alpha virt. eigenvalues --    4.24622   4.25275   4.25608   4.25786   4.26078
 Alpha virt. eigenvalues --    4.27295   4.27779   4.28043   4.28170   4.29257
 Alpha virt. eigenvalues --    4.29709   4.30524   4.30889   4.31043   4.31773
 Alpha virt. eigenvalues --    4.32081   4.32551   4.32877   4.34424   4.34647
 Alpha virt. eigenvalues --    4.36098   4.37541   4.38252   4.38563   4.39111
 Alpha virt. eigenvalues --    4.40011   4.40477   4.40943   4.41481   4.42313
 Alpha virt. eigenvalues --    4.42669   4.43311   4.43430   4.43774   4.44264
 Alpha virt. eigenvalues --    4.44761   4.45267   4.47340   4.48033   4.48763
 Alpha virt. eigenvalues --    4.48981   4.49277   4.49722   4.50466   4.50769
 Alpha virt. eigenvalues --    4.51202   4.51662   4.52149   4.52704   4.53049
 Alpha virt. eigenvalues --    4.53421   4.53552   4.55307   4.55488   4.56948
 Alpha virt. eigenvalues --    4.57246   4.58147   4.58495   4.58946   4.59263
 Alpha virt. eigenvalues --    4.59751   4.59849   4.60447   4.61198   4.61619
 Alpha virt. eigenvalues --    4.62375   4.63054   4.63608   4.63955   4.64696
 Alpha virt. eigenvalues --    4.65085   4.65220   4.65355   4.66218   4.66402
 Alpha virt. eigenvalues --    4.67005   4.68354   4.68664   4.69248   4.69546
 Alpha virt. eigenvalues --    4.70281   4.70617   4.71387   4.71656   4.73204
 Alpha virt. eigenvalues --    4.73450   4.74716   4.75004   4.75583   4.75830
 Alpha virt. eigenvalues --    4.76059   4.76390   4.76766   4.77143   4.77557
 Alpha virt. eigenvalues --    4.77807   4.77907   4.78399   4.78736   4.79453
 Alpha virt. eigenvalues --    4.79495   4.80563   4.80857   4.81285   4.81744
 Alpha virt. eigenvalues --    4.82336   4.83223   4.83355   4.83750   4.84055
 Alpha virt. eigenvalues --    4.84531   4.84688   4.85195   4.85527   4.85721
 Alpha virt. eigenvalues --    4.86507   4.86726   4.86981   4.87622   4.87810
 Alpha virt. eigenvalues --    4.87967   4.88185   4.88670   4.89055   4.89379
 Alpha virt. eigenvalues --    4.90168   4.90580   4.91013   4.91270   4.91525
 Alpha virt. eigenvalues --    4.91979   4.92160   4.92275   4.92860   4.93095
 Alpha virt. eigenvalues --    4.93368   4.94028   4.94358   4.94761   4.95004
 Alpha virt. eigenvalues --    4.95129   4.95918   4.96200   4.96730   4.97097
 Alpha virt. eigenvalues --    4.97608   4.98066   4.98151   4.99121   4.99962
 Alpha virt. eigenvalues --    5.00173   5.00603   5.01381   5.02122   5.02349
 Alpha virt. eigenvalues --    5.02514   5.03164   5.03873   5.04405   5.04619
 Alpha virt. eigenvalues --    5.04669   5.05152   5.05632   5.05793   5.06452
 Alpha virt. eigenvalues --    5.06738   5.07352   5.07689   5.08408   5.08517
 Alpha virt. eigenvalues --    5.09522   5.09947   5.11233   5.11592   5.12408
 Alpha virt. eigenvalues --    5.13094   5.15438   5.15698   5.16407   5.17425
 Alpha virt. eigenvalues --    5.19453   5.20148   5.21220   5.21453   5.22519
 Alpha virt. eigenvalues --    5.22958   5.25520   5.26315   5.27372   5.28302
 Alpha virt. eigenvalues --    5.29090   5.29584   5.29878   5.30097   5.32838
 Alpha virt. eigenvalues --    5.33641   5.33860   5.34310   5.34847   5.35193
 Alpha virt. eigenvalues --    5.35484   5.35912   5.36729   5.37129   5.37687
 Alpha virt. eigenvalues --    5.38298   5.39018   5.39167   5.39855   5.40840
 Alpha virt. eigenvalues --    5.41593   5.42241   5.42258   5.43446   5.43886
 Alpha virt. eigenvalues --    5.44386   5.45064   5.45847   5.46261   5.46381
 Alpha virt. eigenvalues --    5.47215   5.47385   5.47967   5.48764   5.49279
 Alpha virt. eigenvalues --    5.49654   5.50337   5.50938   5.51793   5.52079
 Alpha virt. eigenvalues --    5.52473   5.53252   5.54017   5.55364   5.56270
 Alpha virt. eigenvalues --    5.57228   5.59729   5.61106   5.61896   5.63106
 Alpha virt. eigenvalues --    5.64012   5.65305   5.67034   5.69655   5.70757
 Alpha virt. eigenvalues --    5.73767   5.77519   5.77764   5.78867   5.80837
 Alpha virt. eigenvalues --    5.81705   5.83255   5.84911   5.87179   5.88358
 Alpha virt. eigenvalues --    5.89281   5.92860   5.93132   5.96919   5.98350
 Alpha virt. eigenvalues --    5.98646   6.00007   6.00986   6.02601   6.04808
 Alpha virt. eigenvalues --    6.06607   6.08882   6.10680   6.10913   6.11594
 Alpha virt. eigenvalues --    6.13404   6.14169   6.15088   6.15780   6.16544
 Alpha virt. eigenvalues --    6.18397   6.18532   6.19605   6.21265   6.22894
 Alpha virt. eigenvalues --    6.24842   6.26596   6.30285   6.33414   6.33868
 Alpha virt. eigenvalues --    6.35866   6.42726   6.47057   6.48195   6.48823
 Alpha virt. eigenvalues --    6.51467   6.52519   6.58745   6.60065   6.62394
 Alpha virt. eigenvalues --    6.63225   6.66946   6.67579   6.89097   6.89770
 Alpha virt. eigenvalues --    6.93784   6.98937   7.05389   7.08778   7.15033
 Alpha virt. eigenvalues --    7.16976   7.19183   7.21142   7.21566   7.22545
 Alpha virt. eigenvalues --    7.22948   7.23192   7.26628   7.28920   7.30585
 Alpha virt. eigenvalues --    7.32537   7.33307   7.33715   7.34280   7.35138
 Alpha virt. eigenvalues --    7.35373   7.36564   7.37294   7.37470   7.37843
 Alpha virt. eigenvalues --    7.37977   7.38499   7.40092   7.41201   7.41662
 Alpha virt. eigenvalues --    7.44415   7.46417   7.46428   7.47517   7.47714
 Alpha virt. eigenvalues --    7.48322   7.49601   7.49996   7.50260   7.52934
 Alpha virt. eigenvalues --    7.54058   7.55257   7.55893   7.56092   7.57385
 Alpha virt. eigenvalues --    7.58473   7.58924   7.59182   7.60017   7.60264
 Alpha virt. eigenvalues --    7.61156   7.61654   7.61880   7.64832   7.65060
 Alpha virt. eigenvalues --    7.65849   7.66279   7.68206   7.68270   7.69122
 Alpha virt. eigenvalues --    7.69922   7.71639   7.72277   7.73905   7.75431
 Alpha virt. eigenvalues --    7.76422   7.76585   7.77138   7.78238   7.78440
 Alpha virt. eigenvalues --    7.78783   7.80400   7.81441   7.82230   7.83059
 Alpha virt. eigenvalues --    7.83167   7.83641   7.83918   7.84708   7.85345
 Alpha virt. eigenvalues --    7.86027   7.87262   7.88294   7.88509   7.89320
 Alpha virt. eigenvalues --    7.89900   7.90713   7.91304   7.91530   7.92443
 Alpha virt. eigenvalues --    7.93132   7.93499   7.93772   7.94495   7.97197
 Alpha virt. eigenvalues --    7.99508   7.99964   8.00822   8.02771   8.03938
 Alpha virt. eigenvalues --    8.04262   8.06600   8.11110   8.11970   8.14159
 Alpha virt. eigenvalues --    8.16253   8.17602   8.19967   8.25937   8.27795
 Alpha virt. eigenvalues --    8.28652   8.28906   8.30699   8.31000   8.31550
 Alpha virt. eigenvalues --    8.33508   8.34492   8.34536   8.35576   8.36218
 Alpha virt. eigenvalues --    8.36489   8.36788   8.37029   8.37317   8.38297
 Alpha virt. eigenvalues --    8.38499   8.39131   8.39426   8.39709   8.40284
 Alpha virt. eigenvalues --    8.40979   8.41730   8.41992   8.42241   8.42427
 Alpha virt. eigenvalues --    8.42844   8.43288   8.43924   8.44445   8.44683
 Alpha virt. eigenvalues --    8.45104   8.45647   8.45822   8.46151   8.46288
 Alpha virt. eigenvalues --    8.46773   8.48135   8.48493   8.49009   8.49893
 Alpha virt. eigenvalues --    8.51463   8.52085   8.52514   8.53303   8.54749
 Alpha virt. eigenvalues --    8.55334   8.56548   8.56984   8.57398   8.57763
 Alpha virt. eigenvalues --    8.58401   8.58858   8.59519   8.59935   8.60149
 Alpha virt. eigenvalues --    8.60757   8.61274   8.61942   8.62906   8.63130
 Alpha virt. eigenvalues --    8.63291   8.63561   8.63972   8.64269   8.64453
 Alpha virt. eigenvalues --    8.64629   8.64722   8.65608   8.66168   8.66856
 Alpha virt. eigenvalues --    8.67177   8.67828   8.68634   8.68791   8.69577
 Alpha virt. eigenvalues --    8.69676   8.70164   8.70568   8.70804   8.71363
 Alpha virt. eigenvalues --    8.71791   8.72182   8.72850   8.73449   8.74033
 Alpha virt. eigenvalues --    8.74411   8.74740   8.74817   8.76380   8.76483
 Alpha virt. eigenvalues --    8.78074   8.78833   8.79778   8.79972   8.81760
 Alpha virt. eigenvalues --    8.84149   8.84193   8.85678   8.90402   8.90552
 Alpha virt. eigenvalues --    8.94114   8.95487   9.02230   9.02688   9.23824
 Alpha virt. eigenvalues --    9.24199   9.27044   9.28131   9.32116   9.34257
 Alpha virt. eigenvalues --    9.35947   9.37171   9.37689   9.43375   9.51548
 Alpha virt. eigenvalues --    9.52039   9.52441   9.53516   9.54154   9.54668
 Alpha virt. eigenvalues --    9.56454   9.58909   9.59366   9.60022   9.62425
 Alpha virt. eigenvalues --    9.63284   9.65183   9.67435   9.67970   9.68487
 Alpha virt. eigenvalues --    9.69024   9.70185   9.70824   9.71065   9.71913
 Alpha virt. eigenvalues --    9.73543   9.74210   9.74318   9.74746   9.75685
 Alpha virt. eigenvalues --    9.76442   9.77777   9.78249   9.78944   9.79552
 Alpha virt. eigenvalues --    9.80673   9.81991  10.39369  10.42034  10.43216
 Alpha virt. eigenvalues --   10.44291  10.44471  10.45371  10.46935  10.52040
 Alpha virt. eigenvalues --   10.52425  10.53088  10.53939  10.55083  10.56910
 Alpha virt. eigenvalues --   10.58240  10.58526  10.60478  10.62905  10.69606
 Alpha virt. eigenvalues --   10.70304  10.83771  10.84332  10.85525  10.86949
 Alpha virt. eigenvalues --   10.91881  11.08867  11.09555  11.19445  11.21165
 Alpha virt. eigenvalues --   11.30666  11.33486  11.36531  11.37410  11.44368
 Alpha virt. eigenvalues --   11.46992  11.50951  11.54244  11.84086  11.85173
 Alpha virt. eigenvalues --   13.91127  13.97955  14.01042  14.03906  14.10299
 Alpha virt. eigenvalues --   14.16717  14.26432  14.41693  14.44133  14.45468
 Alpha virt. eigenvalues --   14.46189  14.47183  14.47836  14.48135  14.49984
 Alpha virt. eigenvalues --   14.52723  14.54070  14.58873  14.60464  14.62119
 Alpha virt. eigenvalues --   14.63728  14.64343  14.64838  14.66639  14.71090
 Alpha virt. eigenvalues --   14.76725  14.79007  14.83300  14.83573  14.87197
 Alpha virt. eigenvalues --   14.96495  15.06642  15.09251  15.14954  15.16991
 Alpha virt. eigenvalues --   15.26323  15.54272  24.89889  24.91933  24.92417
 Alpha virt. eigenvalues --   24.98267  24.99381  25.06170  25.65331  25.68387
 Alpha virt. eigenvalues --   25.70034  25.70161  25.72104  25.74046  25.79266
 Alpha virt. eigenvalues --   25.82897  25.84538  25.94893  25.95140  26.11498
 Alpha virt. eigenvalues --   26.16340  26.24001  26.25726  26.27680  26.29287
 Alpha virt. eigenvalues --   33.40992  36.19887  36.20725  36.69402  36.70167
 Alpha virt. eigenvalues --   36.71896  36.73011  37.16125  43.54716  43.56213
 Alpha virt. eigenvalues --   43.59324  50.31640  50.34210  50.34267  50.37278
 Alpha virt. eigenvalues --   50.46965  50.59585 185.19014 980.50607
  Beta  occ. eigenvalues -- -323.11267 -38.92774 -34.15505 -34.14703 -34.14108
  Beta  occ. eigenvalues --  -19.20706 -19.18913 -19.17820 -19.17031 -19.15207
  Beta  occ. eigenvalues --  -19.13980 -14.47570 -14.45783 -14.45740 -14.45096
  Beta  occ. eigenvalues --  -14.42917 -14.41452 -14.41021 -10.38615 -10.37672
  Beta  occ. eigenvalues --  -10.35968 -10.33437 -10.33397 -10.31772 -10.31501
  Beta  occ. eigenvalues --  -10.30883 -10.28905 -10.28762 -10.28474 -10.27305
  Beta  occ. eigenvalues --  -10.26834 -10.26043 -10.25252 -10.25165 -10.25029
  Beta  occ. eigenvalues --  -10.24381 -10.22991 -10.22381 -10.21741 -10.21133
  Beta  occ. eigenvalues --  -10.20004  -4.43444  -2.92689  -2.92583  -2.92057
  Beta  occ. eigenvalues --   -1.14416  -1.13068  -1.12547  -1.11586  -1.11172
  Beta  occ. eigenvalues --   -1.10592  -1.03978  -1.03299  -1.03249  -1.00981
  Beta  occ. eigenvalues --   -0.99458  -0.98897  -0.96853  -0.89728  -0.87784
  Beta  occ. eigenvalues --   -0.87620  -0.87455  -0.84634  -0.83541  -0.83027
  Beta  occ. eigenvalues --   -0.80774  -0.79154  -0.79055  -0.76251  -0.74214
  Beta  occ. eigenvalues --   -0.73166  -0.71873  -0.71160  -0.70829  -0.70316
  Beta  occ. eigenvalues --   -0.70000  -0.69122  -0.67085  -0.66923  -0.66573
  Beta  occ. eigenvalues --   -0.64691  -0.64076  -0.63403  -0.62602  -0.61284
  Beta  occ. eigenvalues --   -0.60945  -0.59019  -0.58086  -0.57017  -0.56600
  Beta  occ. eigenvalues --   -0.56283  -0.55811  -0.55195  -0.54879  -0.54608
  Beta  occ. eigenvalues --   -0.54394  -0.54327  -0.53954  -0.53637  -0.53016
  Beta  occ. eigenvalues --   -0.52864  -0.52732  -0.52490  -0.51874  -0.51775
  Beta  occ. eigenvalues --   -0.51652  -0.51341  -0.51107  -0.50597  -0.50144
  Beta  occ. eigenvalues --   -0.50005  -0.49805  -0.49448  -0.48639  -0.47934
  Beta  occ. eigenvalues --   -0.47481  -0.46993  -0.46933  -0.46591  -0.46499
  Beta  occ. eigenvalues --   -0.46332  -0.45673  -0.45235  -0.44890  -0.44747
  Beta  occ. eigenvalues --   -0.44217  -0.43775  -0.43475  -0.43231  -0.42618
  Beta  occ. eigenvalues --   -0.42574  -0.42368  -0.42306  -0.42012  -0.41509
  Beta  occ. eigenvalues --   -0.40237  -0.39910  -0.39599  -0.39404  -0.38993
  Beta  occ. eigenvalues --   -0.38739  -0.38509  -0.38231  -0.37165  -0.37128
  Beta  occ. eigenvalues --   -0.36448  -0.36327  -0.34900  -0.34289  -0.33837
  Beta  occ. eigenvalues --   -0.33593  -0.32011  -0.31449
  Beta virt. eigenvalues --   -0.18913  -0.11503  -0.10974  -0.09981  -0.09526
  Beta virt. eigenvalues --   -0.08970  -0.08943  -0.08629  -0.07992  -0.07714
  Beta virt. eigenvalues --   -0.07328  -0.06942  -0.06559  -0.05907  -0.05703
  Beta virt. eigenvalues --   -0.05467  -0.05315  -0.04970  -0.04850  -0.04619
  Beta virt. eigenvalues --   -0.04409  -0.04187  -0.03894  -0.03705  -0.03433
  Beta virt. eigenvalues --   -0.03247  -0.02839  -0.02746  -0.02480  -0.02264
  Beta virt. eigenvalues --   -0.01933  -0.01821  -0.01711  -0.01564  -0.01211
  Beta virt. eigenvalues --   -0.01109  -0.00841  -0.00679  -0.00591  -0.00163
  Beta virt. eigenvalues --   -0.00073   0.00129   0.00500   0.00545   0.00785
  Beta virt. eigenvalues --    0.00997   0.01189   0.01430   0.01474   0.01703
  Beta virt. eigenvalues --    0.01776   0.02193   0.02323   0.02397   0.02624
  Beta virt. eigenvalues --    0.02732   0.02929   0.02988   0.03103   0.03388
  Beta virt. eigenvalues --    0.03448   0.03771   0.03854   0.04029   0.04113
  Beta virt. eigenvalues --    0.04338   0.04450   0.04515   0.04712   0.04733
  Beta virt. eigenvalues --    0.05006   0.05101   0.05199   0.05377   0.05608
  Beta virt. eigenvalues --    0.05720   0.05814   0.05959   0.06064   0.06184
  Beta virt. eigenvalues --    0.06334   0.06407   0.06688   0.06761   0.07061
  Beta virt. eigenvalues --    0.07177   0.07319   0.07350   0.07697   0.07829
  Beta virt. eigenvalues --    0.07916   0.07950   0.08052   0.08193   0.08340
  Beta virt. eigenvalues --    0.08438   0.08567   0.08658   0.08753   0.09020
  Beta virt. eigenvalues --    0.09125   0.09245   0.09321   0.09417   0.09534
  Beta virt. eigenvalues --    0.09589   0.09679   0.09839   0.09915   0.10141
  Beta virt. eigenvalues --    0.10341   0.10457   0.10516   0.10682   0.10755
  Beta virt. eigenvalues --    0.10856   0.11002   0.11096   0.11177   0.11212
  Beta virt. eigenvalues --    0.11404   0.11647   0.11729   0.11830   0.11864
  Beta virt. eigenvalues --    0.11934   0.12118   0.12220   0.12393   0.12563
  Beta virt. eigenvalues --    0.12705   0.12814   0.13029   0.13118   0.13271
  Beta virt. eigenvalues --    0.13507   0.13583   0.13725   0.13836   0.13958
  Beta virt. eigenvalues --    0.14228   0.14269   0.14508   0.14757   0.14944
  Beta virt. eigenvalues --    0.15077   0.15205   0.15417   0.15739   0.15773
  Beta virt. eigenvalues --    0.15881   0.16098   0.16208   0.16393   0.16499
  Beta virt. eigenvalues --    0.16709   0.16740   0.16950   0.17218   0.17232
  Beta virt. eigenvalues --    0.17423   0.17566   0.17825   0.17942   0.18029
  Beta virt. eigenvalues --    0.18195   0.18281   0.18488   0.18676   0.18825
  Beta virt. eigenvalues --    0.19021   0.19209   0.19308   0.19574   0.19741
  Beta virt. eigenvalues --    0.19860   0.19991   0.20161   0.20421   0.20608
  Beta virt. eigenvalues --    0.20661   0.20851   0.20957   0.21086   0.21106
  Beta virt. eigenvalues --    0.21464   0.21615   0.21877   0.21963   0.22141
  Beta virt. eigenvalues --    0.22359   0.22511   0.22710   0.22924   0.23027
  Beta virt. eigenvalues --    0.23348   0.23508   0.23629   0.23639   0.23965
  Beta virt. eigenvalues --    0.24010   0.24128   0.24204   0.24439   0.24674
  Beta virt. eigenvalues --    0.24922   0.25055   0.25279   0.25370   0.25533
  Beta virt. eigenvalues --    0.25674   0.25857   0.25973   0.26142   0.26416
  Beta virt. eigenvalues --    0.26556   0.26683   0.26745   0.27138   0.27163
  Beta virt. eigenvalues --    0.27206   0.27458   0.27604   0.27747   0.27976
  Beta virt. eigenvalues --    0.28102   0.28172   0.28233   0.28436   0.28807
  Beta virt. eigenvalues --    0.28928   0.29095   0.29323   0.29396   0.29646
  Beta virt. eigenvalues --    0.29720   0.30097   0.30182   0.30349   0.30554
  Beta virt. eigenvalues --    0.30776   0.30991   0.31026   0.31369   0.31492
  Beta virt. eigenvalues --    0.31967   0.31987   0.32150   0.32376   0.32488
  Beta virt. eigenvalues --    0.32571   0.32681   0.32974   0.33065   0.33288
  Beta virt. eigenvalues --    0.33342   0.33742   0.33960   0.34152   0.34319
  Beta virt. eigenvalues --    0.34521   0.34600   0.34717   0.35103   0.35183
  Beta virt. eigenvalues --    0.35345   0.35442   0.35592   0.35816   0.35972
  Beta virt. eigenvalues --    0.35995   0.36360   0.36425   0.36717   0.37084
  Beta virt. eigenvalues --    0.37130   0.37254   0.37640   0.37853   0.38221
  Beta virt. eigenvalues --    0.38400   0.38539   0.38589   0.38966   0.39061
  Beta virt. eigenvalues --    0.39147   0.39568   0.39786   0.39850   0.39954
  Beta virt. eigenvalues --    0.40049   0.40505   0.40593   0.40724   0.40907
  Beta virt. eigenvalues --    0.41165   0.41528   0.41862   0.42038   0.42302
  Beta virt. eigenvalues --    0.42404   0.42698   0.43065   0.43203   0.43238
  Beta virt. eigenvalues --    0.43558   0.43719   0.44035   0.44101   0.44423
  Beta virt. eigenvalues --    0.44482   0.44662   0.44932   0.44979   0.45100
  Beta virt. eigenvalues --    0.45296   0.45432   0.45637   0.45763   0.46071
  Beta virt. eigenvalues --    0.46391   0.46525   0.46607   0.46756   0.47022
  Beta virt. eigenvalues --    0.47252   0.47294   0.47574   0.47663   0.47874
  Beta virt. eigenvalues --    0.48007   0.48167   0.48441   0.48551   0.48601
  Beta virt. eigenvalues --    0.48780   0.49048   0.49330   0.49350   0.49410
  Beta virt. eigenvalues --    0.49641   0.49930   0.49967   0.50125   0.50219
  Beta virt. eigenvalues --    0.50454   0.50730   0.50841   0.50873   0.51161
  Beta virt. eigenvalues --    0.51289   0.51611   0.51717   0.51774   0.51896
  Beta virt. eigenvalues --    0.52146   0.52360   0.52487   0.52546   0.52867
  Beta virt. eigenvalues --    0.52987   0.53127   0.53399   0.53485   0.53546
  Beta virt. eigenvalues --    0.53844   0.54063   0.54120   0.54192   0.54461
  Beta virt. eigenvalues --    0.54638   0.54812   0.54980   0.55131   0.55452
  Beta virt. eigenvalues --    0.55590   0.55832   0.55987   0.56230   0.56529
  Beta virt. eigenvalues --    0.56688   0.56885   0.56999   0.57244   0.57402
  Beta virt. eigenvalues --    0.57663   0.57741   0.57967   0.58147   0.58432
  Beta virt. eigenvalues --    0.58655   0.58888   0.58972   0.59181   0.59376
  Beta virt. eigenvalues --    0.59587   0.59898   0.59950   0.60171   0.60505
  Beta virt. eigenvalues --    0.60544   0.60938   0.60967   0.61273   0.61601
  Beta virt. eigenvalues --    0.61696   0.61794   0.61972   0.62097   0.62253
  Beta virt. eigenvalues --    0.62604   0.62865   0.62940   0.63012   0.63240
  Beta virt. eigenvalues --    0.63387   0.63695   0.63849   0.64064   0.64311
  Beta virt. eigenvalues --    0.64353   0.64578   0.64854   0.65235   0.65568
  Beta virt. eigenvalues --    0.65767   0.65936   0.66047   0.66499   0.66717
  Beta virt. eigenvalues --    0.66884   0.67111   0.67191   0.67615   0.67856
  Beta virt. eigenvalues --    0.67996   0.68104   0.68279   0.68501   0.68692
  Beta virt. eigenvalues --    0.69087   0.69200   0.69399   0.69648   0.69919
  Beta virt. eigenvalues --    0.69985   0.70104   0.70282   0.70393   0.70670
  Beta virt. eigenvalues --    0.70990   0.71212   0.71296   0.71457   0.71701
  Beta virt. eigenvalues --    0.71928   0.72004   0.72337   0.72666   0.72775
  Beta virt. eigenvalues --    0.72841   0.73027   0.73319   0.73516   0.73691
  Beta virt. eigenvalues --    0.73764   0.74068   0.74126   0.74507   0.74754
  Beta virt. eigenvalues --    0.75070   0.75123   0.75364   0.75546   0.75655
  Beta virt. eigenvalues --    0.75937   0.76124   0.76185   0.76396   0.76641
  Beta virt. eigenvalues --    0.76824   0.77061   0.77114   0.77448   0.77583
  Beta virt. eigenvalues --    0.77780   0.78089   0.78161   0.78277   0.78645
  Beta virt. eigenvalues --    0.78743   0.78963   0.79021   0.79294   0.79424
  Beta virt. eigenvalues --    0.79709   0.79945   0.80109   0.80406   0.80529
  Beta virt. eigenvalues --    0.80568   0.80856   0.80992   0.81218   0.81358
  Beta virt. eigenvalues --    0.81708   0.82018   0.82162   0.82434   0.82563
  Beta virt. eigenvalues --    0.82784   0.83150   0.83170   0.83337   0.83614
  Beta virt. eigenvalues --    0.83777   0.83918   0.84130   0.84498   0.84781
  Beta virt. eigenvalues --    0.84952   0.85167   0.85226   0.85552   0.85662
  Beta virt. eigenvalues --    0.85907   0.85974   0.86271   0.86344   0.86637
  Beta virt. eigenvalues --    0.86993   0.87168   0.87356   0.87589   0.87709
  Beta virt. eigenvalues --    0.87824   0.87980   0.88184   0.88308   0.88738
  Beta virt. eigenvalues --    0.89038   0.89182   0.89392   0.89423   0.89704
  Beta virt. eigenvalues --    0.89964   0.90312   0.90600   0.90697   0.90922
  Beta virt. eigenvalues --    0.91030   0.91346   0.91794   0.91895   0.92185
  Beta virt. eigenvalues --    0.92277   0.92602   0.92938   0.93236   0.93464
  Beta virt. eigenvalues --    0.93646   0.93823   0.93877   0.94191   0.94474
  Beta virt. eigenvalues --    0.94811   0.94938   0.95063   0.95604   0.95685
  Beta virt. eigenvalues --    0.95958   0.96224   0.96254   0.96507   0.96736
  Beta virt. eigenvalues --    0.96947   0.97120   0.97428   0.97558   0.97763
  Beta virt. eigenvalues --    0.97965   0.98106   0.98353   0.98553   0.98861
  Beta virt. eigenvalues --    0.99140   0.99344   0.99479   0.99767   1.00125
  Beta virt. eigenvalues --    1.00363   1.00579   1.00770   1.01063   1.01283
  Beta virt. eigenvalues --    1.01560   1.01640   1.01885   1.02077   1.02325
  Beta virt. eigenvalues --    1.02625   1.03017   1.03075   1.03335   1.03501
  Beta virt. eigenvalues --    1.03543   1.03865   1.04245   1.04705   1.04895
  Beta virt. eigenvalues --    1.05203   1.05485   1.05558   1.05806   1.05973
  Beta virt. eigenvalues --    1.06322   1.06549   1.06670   1.07240   1.07377
  Beta virt. eigenvalues --    1.07490   1.07835   1.08042   1.08290   1.08556
  Beta virt. eigenvalues --    1.08780   1.08957   1.09196   1.09661   1.10125
  Beta virt. eigenvalues --    1.10494   1.10641   1.11011   1.11395   1.11734
  Beta virt. eigenvalues --    1.11887   1.12069   1.12320   1.12522   1.12780
  Beta virt. eigenvalues --    1.12855   1.13388   1.13538   1.14032   1.14327
  Beta virt. eigenvalues --    1.14510   1.14803   1.15520   1.15713   1.15957
  Beta virt. eigenvalues --    1.16157   1.16683   1.16841   1.17147   1.17459
  Beta virt. eigenvalues --    1.17725   1.17964   1.18263   1.18562   1.19128
  Beta virt. eigenvalues --    1.19362   1.19773   1.20240   1.20416   1.20587
  Beta virt. eigenvalues --    1.21455   1.21686   1.21975   1.22566   1.23037
  Beta virt. eigenvalues --    1.23285   1.23478   1.23708   1.24060   1.24431
  Beta virt. eigenvalues --    1.25444   1.25770   1.25991   1.26171   1.26597
  Beta virt. eigenvalues --    1.26878   1.27393   1.28135   1.28586   1.28838
  Beta virt. eigenvalues --    1.29192   1.29641   1.29859   1.30168   1.31062
  Beta virt. eigenvalues --    1.31364   1.31540   1.31837   1.32813   1.32895
  Beta virt. eigenvalues --    1.33284   1.33508   1.33753   1.34587   1.35344
  Beta virt. eigenvalues --    1.35656   1.36348   1.36576   1.36738   1.37522
  Beta virt. eigenvalues --    1.37727   1.38320   1.38967   1.39270   1.39651
  Beta virt. eigenvalues --    1.39922   1.40163   1.40479   1.41003   1.41557
  Beta virt. eigenvalues --    1.41627   1.42114   1.43198   1.43368   1.43783
  Beta virt. eigenvalues --    1.43942   1.44211   1.44439   1.44487   1.45152
  Beta virt. eigenvalues --    1.45889   1.46209   1.46623   1.47338   1.47591
  Beta virt. eigenvalues --    1.48117   1.48345   1.48822   1.49273   1.49556
  Beta virt. eigenvalues --    1.50286   1.50750   1.51133   1.51561   1.51997
  Beta virt. eigenvalues --    1.52442   1.52755   1.53430   1.53925   1.54055
  Beta virt. eigenvalues --    1.54385   1.54841   1.55152   1.55721   1.56003
  Beta virt. eigenvalues --    1.56203   1.56719   1.57291   1.57469   1.57658
  Beta virt. eigenvalues --    1.58411   1.58730   1.58790   1.59193   1.59685
  Beta virt. eigenvalues --    1.59854   1.60255   1.60623   1.60999   1.61231
  Beta virt. eigenvalues --    1.61831   1.61998   1.62255   1.62610   1.63126
  Beta virt. eigenvalues --    1.63383   1.63817   1.64270   1.64634   1.65048
  Beta virt. eigenvalues --    1.65277   1.65402   1.65703   1.66059   1.66189
  Beta virt. eigenvalues --    1.66647   1.66802   1.67303   1.67788   1.68244
  Beta virt. eigenvalues --    1.68344   1.68541   1.68879   1.69063   1.69382
  Beta virt. eigenvalues --    1.69623   1.69818   1.70075   1.70241   1.70685
  Beta virt. eigenvalues --    1.71184   1.71453   1.71922   1.72252   1.72514
  Beta virt. eigenvalues --    1.72697   1.73022   1.73290   1.73385   1.74108
  Beta virt. eigenvalues --    1.74300   1.74619   1.74673   1.75056   1.75229
  Beta virt. eigenvalues --    1.75623   1.76081   1.76174   1.76580   1.76909
  Beta virt. eigenvalues --    1.77132   1.77438   1.77850   1.78142   1.78427
  Beta virt. eigenvalues --    1.78845   1.79074   1.79559   1.79965   1.80279
  Beta virt. eigenvalues --    1.80759   1.80924   1.81519   1.81932   1.82061
  Beta virt. eigenvalues --    1.82278   1.82334   1.82781   1.83243   1.83570
  Beta virt. eigenvalues --    1.83643   1.84465   1.84578   1.84812   1.85121
  Beta virt. eigenvalues --    1.85324   1.85789   1.86237   1.86393   1.86418
  Beta virt. eigenvalues --    1.86820   1.87062   1.87269   1.87405   1.87807
  Beta virt. eigenvalues --    1.88010   1.88306   1.88515   1.89212   1.89728
  Beta virt. eigenvalues --    1.90055   1.90408   1.90834   1.90989   1.91151
  Beta virt. eigenvalues --    1.91238   1.91626   1.91975   1.92426   1.92680
  Beta virt. eigenvalues --    1.93303   1.93974   1.94357   1.94449   1.94703
  Beta virt. eigenvalues --    1.94990   1.95014   1.95444   1.95961   1.96241
  Beta virt. eigenvalues --    1.96698   1.97086   1.97151   1.97403   1.97606
  Beta virt. eigenvalues --    1.98228   1.98634   1.98958   1.99144   1.99441
  Beta virt. eigenvalues --    1.99775   2.00191   2.00382   2.00731   2.01210
  Beta virt. eigenvalues --    2.01927   2.02215   2.03126   2.03222   2.03608
  Beta virt. eigenvalues --    2.03962   2.04344   2.04486   2.05133   2.05314
  Beta virt. eigenvalues --    2.05751   2.06214   2.06677   2.06763   2.07511
  Beta virt. eigenvalues --    2.07847   2.08620   2.08918   2.09196   2.09681
  Beta virt. eigenvalues --    2.10150   2.10838   2.11867   2.11908   2.12499
  Beta virt. eigenvalues --    2.13357   2.13757   2.13801   2.13950   2.14727
  Beta virt. eigenvalues --    2.14997   2.15266   2.15704   2.16060   2.16327
  Beta virt. eigenvalues --    2.16910   2.17554   2.17895   2.18238   2.19510
  Beta virt. eigenvalues --    2.19734   2.20025   2.20203   2.20774   2.21169
  Beta virt. eigenvalues --    2.21348   2.22262   2.22479   2.23081   2.23265
  Beta virt. eigenvalues --    2.23808   2.24506   2.24659   2.25311   2.25638
  Beta virt. eigenvalues --    2.26337   2.26944   2.27459   2.28127   2.28460
  Beta virt. eigenvalues --    2.28798   2.29180   2.30355   2.30445   2.30980
  Beta virt. eigenvalues --    2.31265   2.31463   2.31725   2.32430   2.32746
  Beta virt. eigenvalues --    2.32969   2.33453   2.33803   2.34131   2.34680
  Beta virt. eigenvalues --    2.34812   2.35537   2.35999   2.36319   2.36667
  Beta virt. eigenvalues --    2.37083   2.37486   2.38018   2.38213   2.38529
  Beta virt. eigenvalues --    2.39137   2.39302   2.39619   2.40029   2.40169
  Beta virt. eigenvalues --    2.40778   2.41302   2.41543   2.42140   2.42274
  Beta virt. eigenvalues --    2.42613   2.43306   2.43736   2.44152   2.44719
  Beta virt. eigenvalues --    2.44996   2.45365   2.45602   2.46675   2.46978
  Beta virt. eigenvalues --    2.47214   2.47654   2.47949   2.48311   2.49379
  Beta virt. eigenvalues --    2.49505   2.49870   2.50214   2.50704   2.51029
  Beta virt. eigenvalues --    2.51365   2.51885   2.52372   2.52963   2.53650
  Beta virt. eigenvalues --    2.53770   2.54205   2.54312   2.54963   2.55099
  Beta virt. eigenvalues --    2.55615   2.56592   2.56811   2.57272   2.57645
  Beta virt. eigenvalues --    2.57839   2.57897   2.58116   2.58649   2.59178
  Beta virt. eigenvalues --    2.59661   2.59750   2.60024   2.60383   2.60980
  Beta virt. eigenvalues --    2.61171   2.61768   2.61996   2.62401   2.62939
  Beta virt. eigenvalues --    2.63069   2.63287   2.63509   2.63958   2.64343
  Beta virt. eigenvalues --    2.64833   2.64936   2.65153   2.65421   2.65725
  Beta virt. eigenvalues --    2.66113   2.66317   2.66767   2.67258   2.67766
  Beta virt. eigenvalues --    2.68200   2.68856   2.69194   2.69625   2.69893
  Beta virt. eigenvalues --    2.70148   2.70853   2.71211   2.71333   2.71610
  Beta virt. eigenvalues --    2.71797   2.72192   2.72482   2.73138   2.73318
  Beta virt. eigenvalues --    2.73805   2.73895   2.74817   2.75041   2.75346
  Beta virt. eigenvalues --    2.75553   2.76015   2.76438   2.76926   2.77472
  Beta virt. eigenvalues --    2.78013   2.78171   2.78482   2.79071   2.79846
  Beta virt. eigenvalues --    2.80074   2.80442   2.80532   2.81085   2.81262
  Beta virt. eigenvalues --    2.81930   2.82597   2.83049   2.83205   2.83330
  Beta virt. eigenvalues --    2.84175   2.84470   2.84990   2.85284   2.85524
  Beta virt. eigenvalues --    2.86056   2.86268   2.86642   2.86805   2.87361
  Beta virt. eigenvalues --    2.87762   2.88012   2.88313   2.88467   2.89032
  Beta virt. eigenvalues --    2.89291   2.89598   2.89879   2.90432   2.90514
  Beta virt. eigenvalues --    2.91289   2.91510   2.91862   2.92459   2.92617
  Beta virt. eigenvalues --    2.92695   2.93010   2.93218   2.93618   2.93668
  Beta virt. eigenvalues --    2.93970   2.94235   2.94431   2.94544   2.94811
  Beta virt. eigenvalues --    2.95244   2.95915   2.96334   2.96652   2.96903
  Beta virt. eigenvalues --    2.97109   2.97161   2.97255   2.97803   2.98247
  Beta virt. eigenvalues --    2.98516   2.98762   2.99219   2.99786   2.99909
  Beta virt. eigenvalues --    3.00177   3.00688   3.00928   3.01275   3.01545
  Beta virt. eigenvalues --    3.01654   3.01959   3.02022   3.02480   3.02844
  Beta virt. eigenvalues --    3.03006   3.03640   3.03937   3.04171   3.04610
  Beta virt. eigenvalues --    3.04655   3.05292   3.05515   3.05844   3.06137
  Beta virt. eigenvalues --    3.06431   3.06600   3.06710   3.07087   3.07397
  Beta virt. eigenvalues --    3.07657   3.07878   3.08341   3.08534   3.08985
  Beta virt. eigenvalues --    3.09622   3.09745   3.10156   3.10336   3.10451
  Beta virt. eigenvalues --    3.10762   3.11043   3.11558   3.11800   3.12077
  Beta virt. eigenvalues --    3.12218   3.12399   3.12677   3.12863   3.13416
  Beta virt. eigenvalues --    3.13755   3.14049   3.14332   3.14559   3.15019
  Beta virt. eigenvalues --    3.15428   3.15797   3.15987   3.16345   3.16702
  Beta virt. eigenvalues --    3.17148   3.17403   3.17634   3.18321   3.18394
  Beta virt. eigenvalues --    3.18469   3.18810   3.19726   3.20027   3.20084
  Beta virt. eigenvalues --    3.20606   3.21029   3.21469   3.21815   3.22213
  Beta virt. eigenvalues --    3.22715   3.23011   3.23260   3.23320   3.23655
  Beta virt. eigenvalues --    3.24005   3.24192   3.24464   3.24848   3.25528
  Beta virt. eigenvalues --    3.25919   3.25953   3.26267   3.26668   3.27008
  Beta virt. eigenvalues --    3.27310   3.27394   3.27817   3.28104   3.28562
  Beta virt. eigenvalues --    3.29048   3.29567   3.29665   3.29905   3.30514
  Beta virt. eigenvalues --    3.31345   3.31462   3.32239   3.32545   3.32615
  Beta virt. eigenvalues --    3.32851   3.33266   3.33845   3.34247   3.34598
  Beta virt. eigenvalues --    3.35081   3.35609   3.35931   3.36447   3.36918
  Beta virt. eigenvalues --    3.37118   3.37367   3.37686   3.38092   3.38378
  Beta virt. eigenvalues --    3.38904   3.39330   3.39483   3.39910   3.40482
  Beta virt. eigenvalues --    3.40764   3.41023   3.41567   3.41775   3.42534
  Beta virt. eigenvalues --    3.43206   3.43389   3.43642   3.43875   3.44237
  Beta virt. eigenvalues --    3.44393   3.44610   3.44865   3.45382   3.45557
  Beta virt. eigenvalues --    3.46156   3.46234   3.46880   3.47138   3.47257
  Beta virt. eigenvalues --    3.47553   3.47704   3.48007   3.48746   3.49092
  Beta virt. eigenvalues --    3.49254   3.49476   3.49851   3.50292   3.50680
  Beta virt. eigenvalues --    3.51198   3.51473   3.52026   3.52148   3.52488
  Beta virt. eigenvalues --    3.52937   3.53146   3.53247   3.53735   3.54040
  Beta virt. eigenvalues --    3.54154   3.54460   3.55089   3.55455   3.55899
  Beta virt. eigenvalues --    3.56266   3.56920   3.57282   3.57597   3.58287
  Beta virt. eigenvalues --    3.59203   3.59461   3.60375   3.60634   3.61281
  Beta virt. eigenvalues --    3.62156   3.62596   3.63156   3.63415   3.63825
  Beta virt. eigenvalues --    3.64913   3.65384   3.66001   3.66296   3.66707
  Beta virt. eigenvalues --    3.67621   3.67930   3.68147   3.68917   3.69553
  Beta virt. eigenvalues --    3.69849   3.70271   3.70519   3.70725   3.71499
  Beta virt. eigenvalues --    3.72166   3.72776   3.74024   3.74325   3.74363
  Beta virt. eigenvalues --    3.75623   3.75860   3.77008   3.77389   3.77693
  Beta virt. eigenvalues --    3.78564   3.79334   3.80323   3.80499   3.80950
  Beta virt. eigenvalues --    3.81474   3.82288   3.82658   3.83046   3.83758
  Beta virt. eigenvalues --    3.83909   3.84365   3.85366   3.86089   3.86287
  Beta virt. eigenvalues --    3.87270   3.87491   3.88355   3.88606   3.89152
  Beta virt. eigenvalues --    3.89887   3.90195   3.90583   3.90971   3.91289
  Beta virt. eigenvalues --    3.91497   3.91590   3.92502   3.92869   3.93228
  Beta virt. eigenvalues --    3.93342   3.94239   3.94827   3.95708   3.96112
  Beta virt. eigenvalues --    3.96272   3.96356   3.96670   3.97106   3.97767
  Beta virt. eigenvalues --    3.98494   3.99015   3.99458   3.99858   4.01251
  Beta virt. eigenvalues --    4.01479   4.02104   4.02385   4.02726   4.03863
  Beta virt. eigenvalues --    4.04112   4.04829   4.05186   4.05519   4.06069
  Beta virt. eigenvalues --    4.06267   4.06542   4.06838   4.07165   4.07823
  Beta virt. eigenvalues --    4.08732   4.08918   4.09271   4.10489   4.11120
  Beta virt. eigenvalues --    4.11349   4.11562   4.12181   4.12420   4.12862
  Beta virt. eigenvalues --    4.13129   4.13989   4.14412   4.14549   4.14749
  Beta virt. eigenvalues --    4.14923   4.15370   4.15494   4.15826   4.16595
  Beta virt. eigenvalues --    4.17111   4.17191   4.17658   4.18096   4.18272
  Beta virt. eigenvalues --    4.18450   4.18678   4.18931   4.19188   4.19969
  Beta virt. eigenvalues --    4.20468   4.20703   4.20899   4.21318   4.21472
  Beta virt. eigenvalues --    4.21723   4.22260   4.22749   4.23271   4.23464
  Beta virt. eigenvalues --    4.24138   4.24663   4.25338   4.25619   4.25939
  Beta virt. eigenvalues --    4.26211   4.27355   4.27843   4.28118   4.28235
  Beta virt. eigenvalues --    4.29344   4.29734   4.30631   4.30974   4.31138
  Beta virt. eigenvalues --    4.31829   4.32168   4.32584   4.32946   4.34465
  Beta virt. eigenvalues --    4.34704   4.36189   4.37636   4.38291   4.38608
  Beta virt. eigenvalues --    4.39163   4.40071   4.40540   4.40973   4.41512
  Beta virt. eigenvalues --    4.42334   4.42699   4.43390   4.43526   4.43845
  Beta virt. eigenvalues --    4.44318   4.44834   4.45292   4.47368   4.48078
  Beta virt. eigenvalues --    4.48799   4.49029   4.49315   4.49774   4.50501
  Beta virt. eigenvalues --    4.50801   4.51224   4.51728   4.52182   4.52726
  Beta virt. eigenvalues --    4.53077   4.53466   4.53588   4.55356   4.55606
  Beta virt. eigenvalues --    4.56971   4.57263   4.58155   4.58527   4.58985
  Beta virt. eigenvalues --    4.59289   4.59807   4.59900   4.60475   4.61237
  Beta virt. eigenvalues --    4.61665   4.62398   4.63099   4.63710   4.64015
  Beta virt. eigenvalues --    4.64772   4.65114   4.65257   4.65374   4.66276
  Beta virt. eigenvalues --    4.66473   4.67099   4.68409   4.68746   4.69331
  Beta virt. eigenvalues --    4.69617   4.70344   4.70661   4.71473   4.71740
  Beta virt. eigenvalues --    4.73273   4.73553   4.74813   4.75139   4.75632
  Beta virt. eigenvalues --    4.75863   4.76095   4.76421   4.76810   4.77197
  Beta virt. eigenvalues --    4.77615   4.77830   4.77924   4.78452   4.78808
  Beta virt. eigenvalues --    4.79533   4.79785   4.80636   4.80903   4.81319
  Beta virt. eigenvalues --    4.81810   4.82505   4.83347   4.83555   4.83896
  Beta virt. eigenvalues --    4.84249   4.84733   4.84832   4.85540   4.85585
  Beta virt. eigenvalues --    4.85782   4.86637   4.86751   4.87096   4.87691
  Beta virt. eigenvalues --    4.87928   4.88134   4.88291   4.88912   4.89140
  Beta virt. eigenvalues --    4.89471   4.90278   4.90675   4.91252   4.91334
  Beta virt. eigenvalues --    4.91605   4.92050   4.92217   4.92436   4.92985
  Beta virt. eigenvalues --    4.93128   4.93565   4.94087   4.94530   4.94842
  Beta virt. eigenvalues --    4.95028   4.95318   4.95942   4.96274   4.96817
  Beta virt. eigenvalues --    4.97110   4.97778   4.98178   4.98298   4.99176
  Beta virt. eigenvalues --    5.00049   5.00370   5.00662   5.01898   5.02132
  Beta virt. eigenvalues --    5.02440   5.02626   5.03271   5.03924   5.04431
  Beta virt. eigenvalues --    5.04657   5.04802   5.05339   5.05677   5.05910
  Beta virt. eigenvalues --    5.06555   5.06767   5.07477   5.07794   5.08463
  Beta virt. eigenvalues --    5.08605   5.09602   5.10018   5.11257   5.11695
  Beta virt. eigenvalues --    5.12624   5.13515   5.15704   5.15820   5.16518
  Beta virt. eigenvalues --    5.18015   5.19530   5.20324   5.21332   5.21490
  Beta virt. eigenvalues --    5.22704   5.23288   5.25590   5.26791   5.27424
  Beta virt. eigenvalues --    5.28328   5.29282   5.29616   5.30043   5.30275
  Beta virt. eigenvalues --    5.32882   5.33674   5.33909   5.34358   5.34906
  Beta virt. eigenvalues --    5.35220   5.35550   5.36003   5.36842   5.37204
  Beta virt. eigenvalues --    5.37709   5.38348   5.39039   5.39334   5.39890
  Beta virt. eigenvalues --    5.41204   5.41673   5.42267   5.42290   5.43471
  Beta virt. eigenvalues --    5.44014   5.44430   5.45226   5.45928   5.46364
  Beta virt. eigenvalues --    5.46462   5.47297   5.47475   5.48057   5.48873
  Beta virt. eigenvalues --    5.49391   5.49731   5.50402   5.51029   5.51840
  Beta virt. eigenvalues --    5.52199   5.52517   5.53303   5.54187   5.55490
  Beta virt. eigenvalues --    5.56447   5.57387   5.59791   5.61202   5.61962
  Beta virt. eigenvalues --    5.63277   5.64139   5.65401   5.67298   5.70024
  Beta virt. eigenvalues --    5.70953   5.74078   5.77648   5.78056   5.79021
  Beta virt. eigenvalues --    5.81162   5.81969   5.83727   5.85014   5.87662
  Beta virt. eigenvalues --    5.88716   5.89514   5.93183   5.93364   5.96976
  Beta virt. eigenvalues --    5.98483   5.98996   6.00268   6.01079   6.02740
  Beta virt. eigenvalues --    6.05101   6.07333   6.09232   6.11000   6.11173
  Beta virt. eigenvalues --    6.11871   6.13669   6.14695   6.15683   6.16385
  Beta virt. eigenvalues --    6.16806   6.18644   6.18987   6.20121   6.21772
  Beta virt. eigenvalues --    6.23893   6.25327   6.27685   6.31448   6.33958
  Beta virt. eigenvalues --    6.34322   6.36618   6.43101   6.47589   6.48517
  Beta virt. eigenvalues --    6.48936   6.52214   6.52648   6.58846   6.60110
  Beta virt. eigenvalues --    6.62587   6.63314   6.67048   6.67667   6.89150
  Beta virt. eigenvalues --    6.89850   6.94132   6.99078   7.05401   7.08847
  Beta virt. eigenvalues --    7.15036   7.16991   7.19193   7.21147   7.21581
  Beta virt. eigenvalues --    7.22543   7.22952   7.23197   7.26634   7.28920
  Beta virt. eigenvalues --    7.30585   7.32534   7.33301   7.33717   7.34281
  Beta virt. eigenvalues --    7.35154   7.35382   7.36567   7.37316   7.37471
  Beta virt. eigenvalues --    7.37848   7.37989   7.38504   7.40107   7.41211
  Beta virt. eigenvalues --    7.41665   7.44432   7.46434   7.46446   7.47514
  Beta virt. eigenvalues --    7.47719   7.48340   7.49606   7.50008   7.50260
  Beta virt. eigenvalues --    7.52992   7.54087   7.55279   7.56019   7.56108
  Beta virt. eigenvalues --    7.57399   7.58556   7.59024   7.59874   7.60084
  Beta virt. eigenvalues --    7.60449   7.61225   7.61759   7.61944   7.64844
  Beta virt. eigenvalues --    7.65294   7.66290   7.66793   7.68216   7.68364
  Beta virt. eigenvalues --    7.69130   7.70265   7.72000   7.72349   7.74050
  Beta virt. eigenvalues --    7.75549   7.76465   7.76606   7.77218   7.78282
  Beta virt. eigenvalues --    7.78462   7.78828   7.80407   7.81464   7.82284
  Beta virt. eigenvalues --    7.83074   7.83232   7.83652   7.83942   7.84742
  Beta virt. eigenvalues --    7.85355   7.86081   7.87273   7.88341   7.88554
  Beta virt. eigenvalues --    7.89462   7.90061   7.90765   7.91330   7.91608
  Beta virt. eigenvalues --    7.92497   7.93363   7.93689   7.93899   7.94883
  Beta virt. eigenvalues --    7.97225   7.99520   8.00024   8.00872   8.02864
  Beta virt. eigenvalues --    8.03953   8.04513   8.08163   8.11119   8.12092
  Beta virt. eigenvalues --    8.14507   8.16262   8.17798   8.23854   8.25949
  Beta virt. eigenvalues --    8.27832   8.28667   8.28914   8.30715   8.31019
  Beta virt. eigenvalues --    8.31570   8.33514   8.34496   8.34571   8.35583
  Beta virt. eigenvalues --    8.36258   8.36491   8.36790   8.37036   8.37323
  Beta virt. eigenvalues --    8.38302   8.38518   8.39147   8.39433   8.39718
  Beta virt. eigenvalues --    8.40286   8.40982   8.41748   8.42001   8.42248
  Beta virt. eigenvalues --    8.42438   8.42871   8.43291   8.43926   8.44462
  Beta virt. eigenvalues --    8.44685   8.45105   8.45655   8.45826   8.46154
  Beta virt. eigenvalues --    8.46292   8.46775   8.48145   8.48500   8.49026
  Beta virt. eigenvalues --    8.49894   8.51487   8.52092   8.52521   8.53307
  Beta virt. eigenvalues --    8.54755   8.55349   8.56552   8.56995   8.57401
  Beta virt. eigenvalues --    8.57763   8.58407   8.58863   8.59516   8.59936
  Beta virt. eigenvalues --    8.60153   8.60761   8.61274   8.61945   8.62906
  Beta virt. eigenvalues --    8.63130   8.63310   8.63564   8.63980   8.64274
  Beta virt. eigenvalues --    8.64459   8.64632   8.64727   8.65611   8.66188
  Beta virt. eigenvalues --    8.66862   8.67185   8.67833   8.68640   8.68796
  Beta virt. eigenvalues --    8.69596   8.69679   8.70168   8.70573   8.70817
  Beta virt. eigenvalues --    8.71373   8.71804   8.72192   8.72855   8.73453
  Beta virt. eigenvalues --    8.74042   8.74416   8.74751   8.74821   8.76392
  Beta virt. eigenvalues --    8.76487   8.78077   8.78835   8.79784   8.79981
  Beta virt. eigenvalues --    8.81764   8.84150   8.84198   8.85686   8.90404
  Beta virt. eigenvalues --    8.90557   8.94122   8.95492   9.02232   9.02689
  Beta virt. eigenvalues --    9.23835   9.24200   9.27072   9.28158   9.32117
  Beta virt. eigenvalues --    9.34260   9.35948   9.37172   9.37691   9.43380
  Beta virt. eigenvalues --    9.51550   9.52040   9.52444   9.53516   9.54156
  Beta virt. eigenvalues --    9.54669   9.56476   9.58913   9.59369   9.60043
  Beta virt. eigenvalues --    9.62461   9.63303   9.65196   9.67437   9.67972
  Beta virt. eigenvalues --    9.68491   9.69027   9.70191   9.70825   9.71066
  Beta virt. eigenvalues --    9.71914   9.73544   9.74210   9.74319   9.74747
  Beta virt. eigenvalues --    9.75685   9.76443   9.77779   9.78250   9.78944
  Beta virt. eigenvalues --    9.79564   9.80676   9.81998  10.40868  10.43374
  Beta virt. eigenvalues --   10.43766  10.44728  10.45996  10.47471  10.48153
  Beta virt. eigenvalues --   10.52092  10.52510  10.53166  10.54028  10.55126
  Beta virt. eigenvalues --   10.57059  10.58320  10.58627  10.60748  10.62914
  Beta virt. eigenvalues --   10.70033  10.70755  10.83815  10.84421  10.85803
  Beta virt. eigenvalues --   10.87262  10.91895  11.09202  11.09969  11.19721
  Beta virt. eigenvalues --   11.21478  11.30680  11.33489  11.36552  11.37434
  Beta virt. eigenvalues --   11.44372  11.46995  11.50968  11.54249  11.84304
  Beta virt. eigenvalues --   11.85477  13.91853  13.99036  14.06432  14.06773
  Beta virt. eigenvalues --   14.13051  14.21956  14.33278  14.41820  14.44165
  Beta virt. eigenvalues --   14.45616  14.46336  14.47249  14.47989  14.48184
  Beta virt. eigenvalues --   14.50178  14.52895  14.54180  14.60181  14.61429
  Beta virt. eigenvalues --   14.62685  14.63919  14.64458  14.64856  14.67004
  Beta virt. eigenvalues --   14.71807  14.77448  14.79146  14.83619  14.84207
  Beta virt. eigenvalues --   14.87424  14.96514  15.06677  15.09379  15.15062
  Beta virt. eigenvalues --   15.17045  15.26824  15.54432  24.89894  24.91933
  Beta virt. eigenvalues --   24.92426  24.98273  24.99382  25.06168  25.65333
  Beta virt. eigenvalues --   25.68388  25.70034  25.70164  25.72106  25.74048
  Beta virt. eigenvalues --   25.79264  25.82899  25.84538  25.94893  25.95143
  Beta virt. eigenvalues --   26.11499  26.16339  26.24001  26.25726  26.27680
  Beta virt. eigenvalues --   26.29288  33.43793  36.20072  36.20983  36.69413
  Beta virt. eigenvalues --   36.70176  36.71903  36.73019  37.16125  43.55832
  Beta virt. eigenvalues --   43.59734  43.61448  50.31705  50.34219  50.34282
  Beta virt. eigenvalues --   50.37336  50.46987  50.59944 185.20087 980.50822
          Condensed to atoms (all electrons):
          Atomic-Atomic Spin Densities.
 Mulliken charges and spin densities:
               1          2
     1  C   -0.204734   0.000012
     2  C    0.104014   0.000036
     3  C    0.297073  -0.000846
     4  C    0.506886   0.001308
     5  O   -0.677031  -0.000407
     6  O   -0.775466   0.002216
     7  C   -0.135040   0.000375
     8  C    0.114133   0.000456
     9  C    0.547795   0.007126
    10  C    0.317706  -0.010746
    11  N   -1.105264   0.001069
    12  C    0.777780  -0.004161
    13  N    0.504166   0.099209
    14  C   -0.149721  -0.000017
    15  C    0.113353   0.001089
    16  C    0.741239   0.003962
    17  C    0.162246  -0.008561
    18  N   -1.077604   0.000643
    19  C    0.445391  -0.001464
    20  N    0.458238   0.056206
    21  H    0.021647  -0.000086
    22  H   -0.012697  -0.000016
    23  H    0.006124  -0.000001
    24  H    0.053246   0.000012
    25  H   -0.041260  -0.000002
    26  H   -0.076391  -0.000035
    27  H    0.004995   0.000094
    28  H    0.079186  -0.000036
    29  H    0.079323  -0.000005
    30  H   -0.007386   0.000030
    31  H    0.015697   0.000164
    32  H   -0.007466   0.000114
    33  H   -0.216588   0.000244
    34  H    0.400767   0.001259
    35  H   -0.022566  -0.000575
    36  H    0.015645   0.000021
    37  H    0.020647   0.000022
    38  H    0.072637  -0.000026
    39  H    0.013803   0.000057
    40  H   -0.003611   0.000074
    41  H   -0.085966  -0.000574
    42  H    0.381382   0.001221
    43  H   -0.119889   0.000385
    44  O   -1.123372   0.141015
    45  H    0.615877  -0.009107
    46  H    1.007509  -0.007914
    47  C    0.831107  -0.000036
    48  O   -0.574446   0.006358
    49  N   -0.920945   0.001196
    50  C    0.308548   0.000458
    51  C    0.933104  -0.001159
    52  O   -0.514133   0.026845
    53  N   -0.870153   0.007365
    54  H    0.057799  -0.000291
    55  H   -0.035192  -0.000214
    56  H    0.304651  -0.000046
    57  H    0.297978  -0.000220
    58  C    0.333398  -0.000509
    59  H   -0.097628  -0.000007
    60  H   -0.016512   0.000170
    61  H    0.189897   0.000557
    62  C   -0.197935   0.003179
    63  H    0.034810  -0.000010
    64  H    0.054534   0.000219
    65  H   -0.028148  -0.000004
    66  C   -0.075047  -0.000099
    67  H   -0.041144  -0.000022
    68  H    0.061555   0.000101
    69  C    0.024925   0.001530
    70  H    0.065822   0.000064
    71  H   -0.088741   0.000147
    72  O   -0.075914   0.016239
    73  C    0.383021   0.001315
    74  N   -0.871583  -0.001308
    75  H    0.350765  -0.000100
    76  H    0.487922   0.001750
    77  C   -0.199532   0.000126
    78  H   -0.024967  -0.000018
    79  H    0.023975   0.000003
    80  H    0.074132   0.000003
    81  Cu  -1.222378   0.662578
 Sum of Mulliken charges =   1.00000   1.00000
 Mulliken charges and spin densities with hydrogens summed into heavy atoms:
               1          2
     1  C   -0.189660  -0.000090
     2  C    0.116000   0.000046
     3  C    0.225677  -0.000787
     4  C    0.506886   0.001308
     5  O   -0.677031  -0.000407
     6  O    0.232044  -0.005698
     7  C    0.016083   0.000363
     8  C    0.122364   0.000735
     9  C    0.547795   0.007126
    10  C    0.101118  -0.010502
    11  N   -0.704498   0.002328
    12  C    0.755214  -0.004736
    13  N    0.504166   0.099209
    14  C   -0.040792   0.000000
    15  C    0.123546   0.001219
    16  C    0.741239   0.003962
    17  C    0.076280  -0.009136
    18  N   -0.696222   0.001864
    19  C    0.325502  -0.001079
    20  N    0.458238   0.056206
    44  O   -0.507494   0.131908
    47  C    0.831107  -0.000036
    48  O   -0.574446   0.006358
    49  N   -0.616294   0.001151
    50  C    0.331156  -0.000047
    51  C    0.933104  -0.001159
    52  O   -0.514133   0.026845
    53  N   -0.572175   0.007145
    58  C    0.409155   0.000211
    62  C   -0.136739   0.003384
    66  C   -0.054636  -0.000020
    69  C    0.002007   0.001741
    72  O   -0.075914   0.016239
    73  C    0.383021   0.001315
    74  N   -0.032895   0.000342
    77  C   -0.126393   0.000114
    81  Cu  -1.222378   0.662578
 Electronic spatial extent (au):  <R**2>=          19453.9356
 Charge=              1.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=            -10.3126    Y=              3.7899    Z=              1.7947  Tot=             11.1325
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=           -164.5296   YY=           -149.4546   ZZ=           -173.1077
   XY=             -1.4180   XZ=              3.7466   YZ=              7.1069
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             -2.1656   YY=             12.9094   ZZ=            -10.7438
   XY=             -1.4180   XZ=              3.7466   YZ=              7.1069
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=           -228.0168  YYY=            183.9480  ZZZ=            -18.5108  XYY=            -74.5290
  XXY=             42.3426  XXZ=             46.2810  XZZ=            -57.1143  YZZ=            -46.6905
  YYZ=            -94.9409  XYZ=             49.3620
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=         -10249.6029 YYYY=          -5943.5774 ZZZZ=          -5711.2017 XXXY=            -47.4287
 XXXZ=           -130.7229 YYYX=             -8.4632 YYYZ=             -7.5257 ZZZX=             74.8532
 ZZZY=            282.3707 XXYY=          -2710.7362 XXZZ=          -2646.8637 YYZZ=          -1853.4549
 XXYZ=           -161.4490 YYXZ=             32.4392 ZZXY=             21.7820
 N-N= 5.503459030311D+03 E-N=-1.896027202166D+04  KE= 3.366386881225D+03
                          Isotropic Fermi Contact Couplings
        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
     1  C(13)              0.00001       0.00586       0.00209       0.00196
     2  C(13)              0.00000       0.00285       0.00102       0.00095
     3  C(13)              0.00004       0.04362       0.01556       0.01455
     4  C(13)             -0.00006      -0.06221      -0.02220      -0.02075
     5  O(17)             -0.00001       0.00395       0.00141       0.00132
     6  O(17)              0.00056      -0.34195      -0.12202      -0.11406
     7  C(13)              0.00004       0.04875       0.01740       0.01626
     8  C(13)              0.00028       0.31652       0.11294       0.10558
     9  C(13)              0.00278       3.12136       1.11378       1.04117
    10  C(13)              0.00007       0.08411       0.03001       0.02806
    11  N(14)              0.00649       2.09655       0.74810       0.69933
    12  C(13)              0.00453       5.09504       1.81804       1.69952
    13  N(14)              0.11623      37.55390      13.40017      12.52663
    14  C(13)              0.00003       0.03837       0.01369       0.01280
    15  C(13)              0.00015       0.16499       0.05887       0.05503
    16  C(13)              0.00202       2.27389       0.81138       0.75849
    17  C(13)             -0.00078      -0.87177      -0.31107      -0.29079
    18  N(14)              0.00611       1.97440       0.70452       0.65859
    19  C(13)              0.00606       6.81411       2.43144       2.27294
    20  N(14)              0.08485      27.41589       9.78267       9.14496
    21  H(1)               0.00000       0.00015       0.00005       0.00005
    22  H(1)               0.00000      -0.00046      -0.00016      -0.00015
    23  H(1)               0.00000      -0.00115      -0.00041      -0.00038
    24  H(1)               0.00000       0.02144       0.00765       0.00715
    25  H(1)               0.00000      -0.00189      -0.00067      -0.00063
    26  H(1)               0.00001       0.04185       0.01493       0.01396
    27  H(1)               0.00001       0.03861       0.01378       0.01288
    28  H(1)               0.00000      -0.00129      -0.00046      -0.00043
    29  H(1)               0.00000      -0.00125      -0.00045      -0.00042
    30  H(1)               0.00000       0.00911       0.00325       0.00304
    31  H(1)               0.00008       0.33796       0.12059       0.11273
    32  H(1)               0.00004       0.20079       0.07165       0.06698
    33  H(1)               0.00022       0.99583       0.35534       0.33217
    34  H(1)               0.00047       2.09117       0.74618       0.69754
    35  H(1)               0.00026       1.14991       0.41032       0.38357
    36  H(1)               0.00000      -0.00129      -0.00046      -0.00043
    37  H(1)               0.00000       0.00316       0.00113       0.00105
    38  H(1)               0.00000      -0.00018      -0.00007      -0.00006
    39  H(1)               0.00003       0.14438       0.05152       0.04816
    40  H(1)               0.00005       0.20157       0.07192       0.06724
    41  H(1)               0.00028       1.24044       0.44262       0.41377
    42  H(1)               0.00044       1.95248       0.69669       0.65128
    43  H(1)               0.00028       1.23207       0.43963       0.41097
    44  O(17)              0.04625     -28.03795     -10.00464      -9.35245
    45  H(1)              -0.00181      -8.08869      -2.88625      -2.69810
    46  H(1)              -0.00036      -1.60965      -0.57436      -0.53692
    47  C(13)             -0.00024      -0.27168      -0.09694      -0.09062
    48  O(17)              0.00252      -1.53039      -0.54608      -0.51048
    49  N(14)             -0.00032      -0.10480      -0.03739      -0.03496
    50  C(13)             -0.00018      -0.19984      -0.07131      -0.06666
    51  C(13)              0.00006       0.06836       0.02439       0.02280
    52  O(17)              0.02936     -17.79513      -6.34974      -5.93582
    53  N(14)              0.00182       0.58744       0.20961       0.19595
    54  H(1)               0.00005       0.23560       0.08407       0.07859
    55  H(1)              -0.00004      -0.17228      -0.06147      -0.05747
    56  H(1)              -0.00001      -0.04328      -0.01544      -0.01444
    57  H(1)               0.00003       0.11860       0.04232       0.03956
    58  C(13)             -0.00023      -0.25384      -0.09058      -0.08467
    59  H(1)               0.00001       0.02556       0.00912       0.00853
    60  H(1)               0.00011       0.47457       0.16934       0.15830
    61  H(1)               0.00018       0.80049       0.28564       0.26702
    62  C(13)              0.00023       0.25859       0.09227       0.08626
    63  H(1)               0.00000       0.00298       0.00106       0.00099
    64  H(1)               0.00000       0.02152       0.00768       0.00718
    65  H(1)               0.00002       0.07636       0.02725       0.02547
    66  C(13)              0.00003       0.03600       0.01285       0.01201
    67  H(1)               0.00000      -0.01115      -0.00398      -0.00372
    68  H(1)               0.00005       0.21190       0.07561       0.07068
    69  C(13)              0.00099       1.11230       0.39690       0.37102
    70  H(1)              -0.00002      -0.07277      -0.02597      -0.02427
    71  H(1)              -0.00001      -0.02379      -0.00849      -0.00794
    72  O(17)              0.01183      -7.17268      -2.55939      -2.39255
    73  C(13)             -0.00100      -1.12355      -0.40091      -0.37477
    74  N(14)             -0.00048      -0.15576      -0.05558      -0.05196
    75  H(1)              -0.00004      -0.16823      -0.06003      -0.05611
    76  H(1)               0.00001       0.06444       0.02299       0.02149
    77  C(13)              0.00001       0.00907       0.00324       0.00303
    78  H(1)               0.00000       0.00002       0.00001       0.00001
    79  H(1)               0.00000       0.00626       0.00224       0.00209
    80  H(1)               0.00000       0.01335       0.00476       0.00445
    81  Cu(63)            -0.09441    -111.97902     -39.95690     -37.35218
 --------------------------------------------------------
       Center         ----  Spin Dipole Couplings  ----
                      3XX-RR        3YY-RR        3ZZ-RR
 --------------------------------------------------------
     1   Atom        0.000759     -0.000393     -0.000366
     2   Atom        0.000929     -0.000459     -0.000470
     3   Atom        0.001621     -0.000808     -0.000813
     4   Atom        0.003494     -0.001844     -0.001650
     5   Atom        0.003246     -0.001330     -0.001916
     6   Atom        0.004800     -0.007038      0.002238
     7   Atom        0.000248      0.000252     -0.000500
     8   Atom       -0.000453      0.000693     -0.000241
     9   Atom       -0.003067      0.001932      0.001135
    10   Atom        0.005232      0.000337     -0.005569
    11   Atom       -0.001878     -0.001035      0.002913
    12   Atom       -0.000011     -0.005084      0.005095
    13   Atom       -0.088655      0.080057      0.008598
    14   Atom       -0.000127      0.000554     -0.000428
    15   Atom        0.000247      0.000090     -0.000336
    16   Atom        0.001468     -0.001497      0.000029
    17   Atom       -0.001779      0.006223     -0.004444
    18   Atom        0.001503     -0.000730     -0.000774
    19   Atom        0.001374      0.000253     -0.001627
    20   Atom        0.043487     -0.052955      0.009467
    21   Atom        0.000999     -0.000471     -0.000528
    22   Atom        0.000622     -0.000392     -0.000230
    23   Atom        0.000507     -0.000242     -0.000265
    24   Atom        0.000606     -0.000305     -0.000301
    25   Atom        0.000873     -0.000424     -0.000449
    26   Atom        0.001117     -0.000610     -0.000507
    27   Atom        0.001091     -0.000485     -0.000606
    28   Atom        0.000641     -0.000054     -0.000588
    29   Atom        0.000140      0.000157     -0.000297
    30   Atom        0.000168      0.000525     -0.000693
    31   Atom       -0.000346      0.000148      0.000198
    32   Atom       -0.000443      0.000765     -0.000322
    33   Atom        0.003438      0.000763     -0.004201
    34   Atom       -0.000894      0.000412      0.000483
    35   Atom       -0.000352     -0.001060      0.001411
    36   Atom        0.000006      0.000629     -0.000635
    37   Atom       -0.000436      0.000821     -0.000385
    38   Atom       -0.000067      0.000317     -0.000250
    39   Atom       -0.000069     -0.000081      0.000150
    40   Atom        0.000474     -0.000152     -0.000322
    41   Atom       -0.002281      0.005449     -0.003168
    42   Atom        0.000760     -0.000928      0.000167
    43   Atom        0.001586     -0.001828      0.000242
    44   Atom        0.005465      0.140249     -0.145714
    45   Atom       -0.009980     -0.007430      0.017410
    46   Atom        0.012455     -0.008105     -0.004350
    47   Atom        0.002443     -0.001198     -0.001245
    48   Atom        0.013925     -0.012684     -0.001241
    49   Atom        0.000521      0.001630     -0.002151
    50   Atom       -0.001992      0.004212     -0.002220
    51   Atom       -0.004725      0.005962     -0.001237
    52   Atom       -0.048200      0.059318     -0.011119
    53   Atom        0.005968     -0.002009     -0.003959
    54   Atom       -0.003329      0.003672     -0.000343
    55   Atom       -0.001269      0.002191     -0.000922
    56   Atom        0.000240      0.000885     -0.001125
    57   Atom       -0.001595      0.002791     -0.001196
    58   Atom       -0.000682      0.001498     -0.000817
    59   Atom       -0.000332      0.000891     -0.000559
    60   Atom       -0.001057      0.001018      0.000039
    61   Atom       -0.000017      0.000921     -0.000904
    62   Atom        0.002183     -0.001110     -0.001073
    63   Atom        0.001104     -0.000797     -0.000306
    64   Atom        0.002425     -0.001223     -0.001201
    65   Atom        0.001060     -0.000323     -0.000737
    66   Atom       -0.000514     -0.000820      0.001334
    67   Atom       -0.000375     -0.000627      0.001002
    68   Atom       -0.000136     -0.000407      0.000543
    69   Atom        0.000518     -0.001999      0.001481
    70   Atom        0.000674     -0.001064      0.000389
    71   Atom       -0.000021     -0.000408      0.000429
    72   Atom        0.010143      0.003800     -0.013943
    73   Atom       -0.001842     -0.003982      0.005824
    74   Atom       -0.002024     -0.001481      0.003505
    75   Atom       -0.000976     -0.001051      0.002028
    76   Atom       -0.003820     -0.001433      0.005254
    77   Atom       -0.000600     -0.000511      0.001111
    78   Atom       -0.000582     -0.000198      0.000780
    79   Atom       -0.000411     -0.000347      0.000758
    80   Atom       -0.000969     -0.000830      0.001799
    81   Atom        0.353671     -0.017129     -0.336542
 --------------------------------------------------------
                        XY            XZ            YZ
 --------------------------------------------------------
     1   Atom       -0.000244      0.000315     -0.000071
     2   Atom       -0.000092      0.000133     -0.000014
     3   Atom        0.000338      0.000219      0.000018
     4   Atom        0.000266     -0.000116     -0.000054
     5   Atom       -0.000782     -0.000896      0.000155
     6   Atom        0.001843      0.008619     -0.000042
     7   Atom       -0.000945     -0.000382      0.000503
     8   Atom       -0.001457     -0.001086      0.001678
     9   Atom       -0.001496     -0.001917      0.003911
    10   Atom       -0.009561     -0.004319      0.007418
    11   Atom       -0.002966     -0.001913      0.009125
    12   Atom        0.000476      0.011087      0.012396
    13   Atom       -0.036055     -0.037667      0.117752
    14   Atom        0.000767     -0.000399     -0.000485
    15   Atom        0.001303     -0.001126     -0.000973
    16   Atom        0.002299     -0.002457     -0.001925
    17   Atom        0.006312     -0.005654     -0.004128
    18   Atom        0.003538     -0.007788     -0.002589
    19   Atom       -0.003899     -0.015125      0.005447
    20   Atom        0.048765     -0.080736     -0.041239
    21   Atom       -0.000529      0.000438     -0.000152
    22   Atom       -0.000133      0.000424     -0.000063
    23   Atom       -0.000231      0.000189     -0.000056
    24   Atom        0.000020      0.000099      0.000000
    25   Atom       -0.000158     -0.000063      0.000007
    26   Atom        0.000416      0.000560      0.000125
    27   Atom        0.000442      0.000011     -0.000016
    28   Atom       -0.001042     -0.000664      0.000504
    29   Atom       -0.000580     -0.000290      0.000305
    30   Atom       -0.001077     -0.000183      0.000246
    31   Atom       -0.000565     -0.000603      0.000780
    32   Atom       -0.000497     -0.000318      0.000684
    33   Atom       -0.005767     -0.001339      0.001369
    34   Atom        0.000258      0.000316      0.001880
    35   Atom        0.002674      0.004247      0.003778
    36   Atom        0.000985     -0.000242     -0.000269
    37   Atom        0.000653     -0.000341     -0.000722
    38   Atom        0.000487     -0.000235     -0.000323
    39   Atom        0.000575     -0.000631     -0.000650
    40   Atom        0.000689     -0.000554     -0.000390
    41   Atom        0.004049     -0.001590     -0.002508
    42   Atom        0.000163     -0.001816     -0.000096
    43   Atom       -0.002975     -0.005362      0.002884
    44   Atom        0.342872     -0.193400     -0.231451
    45   Atom        0.004633     -0.020084      0.009099
    46   Atom        0.006838      0.006717     -0.000833
    47   Atom       -0.003466      0.002303     -0.001625
    48   Atom       -0.001230      0.018775     -0.002175
    49   Atom       -0.002318      0.000331     -0.002012
    50   Atom       -0.002460      0.000695     -0.002880
    51   Atom       -0.000423     -0.003954      0.000926
    52   Atom        0.008797      0.005525      0.062397
    53   Atom       -0.007728     -0.011968      0.006705
    54   Atom       -0.002284      0.001355     -0.006275
    55   Atom       -0.000837      0.000322     -0.001462
    56   Atom       -0.001758      0.000484     -0.000615
    57   Atom        0.000398     -0.000405     -0.000900
    58   Atom        0.001306      0.000693      0.001352
    59   Atom        0.000911      0.000398      0.000732
    60   Atom        0.000833      0.000646      0.001675
    61   Atom        0.002164      0.001247      0.001590
    62   Atom       -0.001060      0.000944     -0.000392
    63   Atom       -0.000528      0.001138     -0.000289
    64   Atom       -0.000612      0.000694     -0.000161
    65   Atom       -0.000959      0.000478     -0.000246
    66   Atom       -0.000161      0.000858     -0.000435
    67   Atom       -0.000017      0.000665     -0.000010
    68   Atom       -0.000187      0.000575     -0.000298
    69   Atom       -0.001182      0.003441     -0.001305
    70   Atom       -0.000150      0.001524     -0.000301
    71   Atom       -0.001147      0.001627     -0.001173
    72   Atom       -0.048559      0.039396     -0.039061
    73   Atom       -0.000890      0.006337      0.000770
    74   Atom       -0.001202      0.002954      0.002519
    75   Atom        0.000324      0.001258      0.001046
    76   Atom        0.001296      0.002575      0.005004
    77   Atom       -0.000106      0.000366     -0.000627
    78   Atom       -0.000181      0.000334     -0.000842
    79   Atom       -0.000045      0.000164     -0.000355
    80   Atom       -0.000035      0.000161     -0.000781
    81   Atom        1.778305     -2.606198     -0.061525
 --------------------------------------------------------


 ---------------------------------------------------------------------------------
              Anisotropic Spin Dipole Couplings in Principal Axis System
 ---------------------------------------------------------------------------------

       Atom             a.u.   MegaHertz   Gauss  10(-4) cm-1        Axes

              Baa    -0.0005    -0.061    -0.022    -0.020 -0.0887  0.5920  0.8010
     1 C(13)  Bbb    -0.0004    -0.059    -0.021    -0.020  0.3027  0.7822 -0.5446
              Bcc     0.0009     0.120     0.043     0.040  0.9490 -0.1942  0.2486
 
              Baa    -0.0005    -0.065    -0.023    -0.022 -0.0707  0.2956  0.9527
     2 C(13)  Bbb    -0.0005    -0.062    -0.022    -0.021  0.0904  0.9531 -0.2890
              Bcc     0.0009     0.127     0.045     0.042  0.9934 -0.0657  0.0941
 
              Baa    -0.0009    -0.115    -0.041    -0.038 -0.1580  0.9063  0.3919
     3 C(13)  Bbb    -0.0008    -0.111    -0.040    -0.037 -0.0265 -0.4006  0.9159
              Bcc     0.0017     0.226     0.081     0.075  0.9871  0.1343  0.0873
 
              Baa    -0.0019    -0.251    -0.089    -0.084 -0.0436  0.9748  0.2187
     4 C(13)  Bbb    -0.0016    -0.220    -0.079    -0.074  0.0333 -0.2173  0.9755
              Bcc     0.0035     0.471     0.168     0.157  0.9985  0.0498 -0.0230
 
              Baa    -0.0021     0.150     0.053     0.050  0.1611 -0.0358  0.9863
     5 O(17)  Bbb    -0.0015     0.106     0.038     0.035  0.1656  0.9862  0.0088
              Bcc     0.0035    -0.255    -0.091    -0.085  0.9730 -0.1619 -0.1648
 
              Baa    -0.0077     0.560     0.200     0.187 -0.3319  0.8975  0.2906
     6 O(17)  Bbb    -0.0046     0.333     0.119     0.111 -0.5606 -0.4354  0.7044
              Bcc     0.0123    -0.892    -0.318    -0.298  0.7587  0.0708  0.6476
 
              Baa    -0.0008    -0.105    -0.037    -0.035 -0.3266 -0.6381  0.6973
     7 C(13)  Bbb    -0.0006    -0.083    -0.030    -0.028  0.6748  0.3592  0.6447
              Bcc     0.0014     0.188     0.067     0.063 -0.6619  0.6810  0.3132
 
              Baa    -0.0015    -0.204    -0.073    -0.068 -0.1385 -0.6550  0.7428
     8 C(13)  Bbb    -0.0014    -0.191    -0.068    -0.064  0.8706  0.2770  0.4065
              Bcc     0.0029     0.395     0.141     0.132 -0.4720  0.7030  0.5319
 
              Baa    -0.0038    -0.511    -0.182    -0.171  0.9304 -0.0073  0.3665
     9 C(13)  Bbb    -0.0023    -0.306    -0.109    -0.102  0.2648  0.7048 -0.6581
              Bcc     0.0061     0.818     0.292     0.273 -0.2535  0.7094  0.6577
 
              Baa    -0.0109    -1.467    -0.524    -0.489 -0.1820 -0.6436  0.7434
    10 C(13)  Bbb    -0.0048    -0.639    -0.228    -0.213  0.6844  0.4599  0.5658
              Bcc     0.0157     2.106     0.752     0.703  0.7060 -0.6117 -0.3568
 
              Baa    -0.0086    -0.332    -0.118    -0.111  0.1779  0.7853 -0.5930
    11 N(14)  Bbb    -0.0025    -0.098    -0.035    -0.033  0.9517  0.0161  0.3067
              Bcc     0.0111     0.430     0.153     0.143 -0.2504  0.6189  0.7445
 
              Baa    -0.0160    -2.144    -0.765    -0.715  0.4049  0.6790 -0.6124
    12 C(13)  Bbb    -0.0026    -0.343    -0.122    -0.114  0.7817 -0.6045 -0.1534
              Bcc     0.0185     2.487     0.887     0.830  0.4743  0.4166  0.7755
 
              Baa    -0.1018    -3.926    -1.401    -1.310  0.9201 -0.0673  0.3857
    13 N(14)  Bbb    -0.0755    -2.913    -1.039    -0.972 -0.3424 -0.6162  0.7093
              Bcc     0.1773     6.839     2.440     2.281 -0.1899  0.7847  0.5900
 
              Baa    -0.0007    -0.095    -0.034    -0.032  0.6658 -0.1220  0.7361
    14 C(13)  Bbb    -0.0006    -0.077    -0.027    -0.026 -0.5326  0.6132  0.5834
              Bcc     0.0013     0.172     0.061     0.057  0.5225  0.7804 -0.3433
 
              Baa    -0.0012    -0.163    -0.058    -0.054  0.6893 -0.1617  0.7062
    15 C(13)  Bbb    -0.0011    -0.147    -0.053    -0.049 -0.3381  0.7903  0.5110
              Bcc     0.0023     0.310     0.111     0.103  0.6407  0.5910 -0.4901
 
              Baa    -0.0030    -0.396    -0.141    -0.132 -0.2663  0.8948  0.3583
    16 C(13)  Bbb    -0.0018    -0.241    -0.086    -0.080  0.6463 -0.1101  0.7551
              Bcc     0.0047     0.637     0.227     0.212  0.7151  0.4327 -0.5490
 
              Baa    -0.0090    -1.203    -0.429    -0.401  0.6519 -0.0656  0.7554
    17 C(13)  Bbb    -0.0032    -0.433    -0.154    -0.144 -0.5683  0.6174  0.5440
              Bcc     0.0122     1.636     0.584     0.546  0.5021  0.7839 -0.3652
 
              Baa    -0.0075    -0.290    -0.104    -0.097  0.6658 -0.0634  0.7434
    18 N(14)  Bbb    -0.0025    -0.096    -0.034    -0.032 -0.2422  0.9240  0.2958
              Bcc     0.0100     0.386     0.138     0.129  0.7057  0.3770 -0.5999
 
              Baa    -0.0155    -2.075    -0.741    -0.692  0.6522 -0.0987  0.7516
    19 C(13)  Bbb    -0.0021    -0.281    -0.100    -0.094  0.3298  0.9297 -0.1641
              Bcc     0.0176     2.356     0.841     0.786  0.6826 -0.3549 -0.6389
 
              Baa    -0.0752    -2.900    -1.035    -0.967 -0.2135  0.9429  0.2558
    20 N(14)  Bbb    -0.0560    -2.158    -0.770    -0.720  0.6467 -0.0598  0.7604
              Bcc     0.1311     5.058     1.805     1.687  0.7323  0.3277 -0.5970
 
              Baa    -0.0007    -0.349    -0.125    -0.116  0.0075  0.6515  0.7586
    21 H(1)   Bbb    -0.0006    -0.338    -0.121    -0.113  0.3877  0.6974 -0.6027
              Bcc     0.0013     0.687     0.245     0.229  0.9217 -0.2987  0.2474
 
              Baa    -0.0004    -0.221    -0.079    -0.074 -0.1406  0.7932  0.5926
    22 H(1)   Bbb    -0.0004    -0.213    -0.076    -0.071 -0.3727 -0.5969  0.7105
              Bcc     0.0008     0.435     0.155     0.145  0.9172 -0.1210  0.3796
 
              Baa    -0.0003    -0.166    -0.059    -0.055 -0.0375  0.5511  0.8336
    23 H(1)   Bbb    -0.0003    -0.163    -0.058    -0.054  0.3426  0.7907 -0.5074
              Bcc     0.0006     0.329     0.117     0.110  0.9387 -0.2666  0.2185
 
              Baa    -0.0003    -0.167    -0.060    -0.056 -0.1092  0.2455  0.9632
    24 H(1)   Bbb    -0.0003    -0.163    -0.058    -0.054  0.0055  0.9691 -0.2464
              Bcc     0.0006     0.329     0.118     0.110  0.9940  0.0216  0.1072
 
              Baa    -0.0005    -0.241    -0.086    -0.081  0.0516  0.0319  0.9982
    25 H(1)   Bbb    -0.0004    -0.236    -0.084    -0.079  0.1177  0.9923 -0.0378
              Bcc     0.0009     0.478     0.170     0.159  0.9917 -0.1194 -0.0474
 
              Baa    -0.0007    -0.376    -0.134    -0.126 -0.2531  0.9611  0.1103
    26 H(1)   Bbb    -0.0007    -0.363    -0.129    -0.121 -0.2554 -0.1764  0.9506
              Bcc     0.0014     0.739     0.264     0.247  0.9331  0.2124  0.2901
 
              Baa    -0.0006    -0.332    -0.118    -0.111 -0.1697  0.6383  0.7509
    27 H(1)   Bbb    -0.0006    -0.312    -0.111    -0.104 -0.1878  0.7270 -0.6604
              Bcc     0.0012     0.644     0.230     0.215  0.9674  0.2531  0.0035
 
              Baa    -0.0009    -0.478    -0.171    -0.159  0.1501 -0.3645  0.9190
    28 H(1)   Bbb    -0.0008    -0.427    -0.152    -0.142  0.6319  0.7503  0.1943
              Bcc     0.0017     0.905     0.323     0.302  0.7604 -0.5515 -0.3429
 
              Baa    -0.0005    -0.241    -0.086    -0.080 -0.0380 -0.4774  0.8779
    29 H(1)   Bbb    -0.0004    -0.229    -0.082    -0.076  0.7507  0.5662  0.3404
              Bcc     0.0009     0.469     0.168     0.157 -0.6596  0.6720  0.3368
 
              Baa    -0.0008    -0.406    -0.145    -0.135 -0.5510 -0.5772  0.6026
    30 H(1)   Bbb    -0.0007    -0.385    -0.137    -0.128  0.5360  0.3086  0.7858
              Bcc     0.0015     0.790     0.282     0.264 -0.6396  0.7560  0.1393
 
              Baa    -0.0007    -0.399    -0.143    -0.133  0.8959  0.2380  0.3751
    31 H(1)   Bbb    -0.0006    -0.323    -0.115    -0.108  0.0797  0.7446 -0.6627
              Bcc     0.0014     0.723     0.258     0.241 -0.4370  0.6236  0.6481
 
              Baa    -0.0007    -0.380    -0.136    -0.127  0.6437 -0.1321  0.7538
    32 H(1)   Bbb    -0.0006    -0.309    -0.110    -0.103  0.6951  0.5131 -0.5036
              Bcc     0.0013     0.690     0.246     0.230 -0.3202  0.8481  0.4221
 
              Baa    -0.0046    -2.435    -0.869    -0.812 -0.0767 -0.3253  0.9425
    33 H(1)   Bbb    -0.0037    -1.998    -0.713    -0.666  0.6307  0.7163  0.2986
              Bcc     0.0083     4.433     1.582     1.479  0.7722 -0.6174 -0.1502
 
              Baa    -0.0014    -0.766    -0.273    -0.256  0.0752  0.7060 -0.7042
    34 H(1)   Bbb    -0.0009    -0.502    -0.179    -0.168  0.9895 -0.1401 -0.0348
              Bcc     0.0024     1.269     0.453     0.423  0.1233  0.6942  0.7092
 
              Baa    -0.0040    -2.130    -0.760    -0.710 -0.4832 -0.4923  0.7240
    35 H(1)   Bbb    -0.0034    -1.815    -0.648    -0.605 -0.6865  0.7263  0.0357
              Bcc     0.0074     3.945     1.408     1.316  0.5434  0.4798  0.6889
 
              Baa    -0.0007    -0.397    -0.142    -0.132  0.6950 -0.3793  0.6108
    36 H(1)   Bbb    -0.0007    -0.358    -0.128    -0.119 -0.4187  0.4771  0.7727
              Bcc     0.0014     0.754     0.269     0.252  0.5845  0.7928 -0.1728
 
              Baa    -0.0008    -0.402    -0.143    -0.134  0.6681  0.0629  0.7414
    37 H(1)   Bbb    -0.0007    -0.370    -0.132    -0.123  0.6489 -0.5369 -0.5392
              Bcc     0.0014     0.772     0.275     0.257  0.3642  0.8413 -0.3995
 
              Baa    -0.0004    -0.220    -0.078    -0.073  0.6910 -0.1480  0.7076
    38 H(1)   Bbb    -0.0004    -0.207    -0.074    -0.069 -0.4927  0.6198  0.6108
              Bcc     0.0008     0.427     0.152     0.142  0.5289  0.7707 -0.3554
 
              Baa    -0.0007    -0.349    -0.124    -0.116 -0.5753  0.7952  0.1915
    39 H(1)   Bbb    -0.0006    -0.317    -0.113    -0.106  0.6109  0.2619  0.7471
              Bcc     0.0012     0.665     0.237     0.222 -0.5440 -0.5468  0.6365
 
              Baa    -0.0006    -0.340    -0.121    -0.113 -0.0052  0.6319  0.7750
    40 H(1)   Bbb    -0.0006    -0.309    -0.110    -0.103  0.6427 -0.5917  0.4867
              Bcc     0.0012     0.649     0.231     0.216  0.7661  0.5006 -0.4030
 
              Baa    -0.0044    -2.368    -0.845    -0.790  0.7410 -0.1367  0.6574
    41 H(1)   Bbb    -0.0035    -1.876    -0.670    -0.626 -0.5469  0.4453  0.7090
              Bcc     0.0080     4.245     1.515     1.416  0.3897  0.8849 -0.2553
 
              Baa    -0.0014    -0.735    -0.262    -0.245  0.6487 -0.0733  0.7575
    42 H(1)   Bbb    -0.0009    -0.499    -0.178    -0.167  0.0040  0.9957  0.0929
              Bcc     0.0023     1.235     0.441     0.412  0.7610  0.0572 -0.6462
 
              Baa    -0.0045    -2.413    -0.861    -0.805  0.6017 -0.1706  0.7803
    43 H(1)   Bbb    -0.0035    -1.883    -0.672    -0.628  0.4064  0.9064 -0.1152
              Bcc     0.0081     4.296     1.533     1.433  0.6876 -0.3865 -0.6147
 
              Baa    -0.2784    20.148     7.189     6.721  0.7472 -0.2782  0.6036
    44 O(17)  Bbb    -0.2741    19.836     7.078     6.616 -0.3172  0.6488  0.6917
              Bcc     0.5526   -39.983   -14.267   -13.337  0.5841  0.7083 -0.3965
 
              Baa    -0.0248   -13.216    -4.716    -4.408  0.7665 -0.4469  0.4613
    45 H(1)   Bbb    -0.0042    -2.263    -0.807    -0.755  0.4716  0.8792  0.0680
              Bcc     0.0290    15.479     5.523     5.163 -0.4360  0.1655  0.8846
 
              Baa    -0.0115    -6.133    -2.189    -2.046 -0.3576  0.8276  0.4327
    46 H(1)   Bbb    -0.0049    -2.613    -0.933    -0.872 -0.1321 -0.5035  0.8538
              Bcc     0.0164     8.747     3.121     2.918  0.9245  0.2482  0.2894
 
              Baa    -0.0033    -0.447    -0.159    -0.149  0.4520  0.8734  0.1814
    47 C(13)  Bbb    -0.0024    -0.315    -0.113    -0.105 -0.4170  0.0271  0.9085
              Bcc     0.0057     0.762     0.272     0.254  0.7886 -0.4863  0.3764
 
              Baa    -0.0146     1.056     0.377     0.352 -0.4510  0.5277  0.7198
    48 O(17)  Bbb    -0.0121     0.877     0.313     0.292  0.3361  0.8475 -0.4107
              Bcc     0.0267    -1.933    -0.690    -0.645  0.8268 -0.0567  0.5596
 
              Baa    -0.0032    -0.122    -0.043    -0.041  0.2158  0.4652  0.8585
    49 N(14)  Bbb    -0.0008    -0.032    -0.011    -0.011  0.8064  0.4109 -0.4253
              Bcc     0.0040     0.154     0.055     0.051 -0.5507  0.7840 -0.2865
 
              Baa    -0.0034    -0.456    -0.163    -0.152  0.3254  0.4248  0.8448
    50 C(13)  Bbb    -0.0027    -0.364    -0.130    -0.121  0.8968  0.1447 -0.4182
              Bcc     0.0061     0.820     0.293     0.274 -0.2999  0.8937 -0.3339
 
              Baa    -0.0073    -0.980    -0.350    -0.327  0.8369 -0.0115  0.5472
    51 C(13)  Bbb     0.0011     0.152     0.054     0.051 -0.5377 -0.2040  0.8181
              Bcc     0.0062     0.828     0.296     0.276 -0.1022  0.9789  0.1769
 
              Baa    -0.0490     3.547     1.266     1.183  0.9725  0.0517 -0.2269
    52 O(17)  Bbb    -0.0475     3.435     1.226     1.146  0.2214 -0.5055  0.8339
              Bcc     0.0965    -6.982    -2.491    -2.329  0.0716  0.8613  0.5031
 
              Baa    -0.0122    -0.471    -0.168    -0.157  0.4780 -0.2000  0.8553
    53 N(14)  Bbb    -0.0067    -0.258    -0.092    -0.086  0.4771  0.8767 -0.0616
              Bcc     0.0189     0.729     0.260     0.243  0.7375 -0.4375 -0.5145
 
              Baa    -0.0050    -2.657    -0.948    -0.886  0.2187  0.6101  0.7616
    54 H(1)   Bbb    -0.0038    -2.053    -0.733    -0.685  0.9524  0.0366 -0.3028
              Bcc     0.0088     4.710     1.681     1.571 -0.2126  0.7915 -0.5730
 
              Baa    -0.0015    -0.801    -0.286    -0.267  0.1906  0.3983  0.8972
    55 H(1)   Bbb    -0.0015    -0.778    -0.278    -0.259  0.9595  0.1175 -0.2560
              Bcc     0.0030     1.579     0.563     0.527 -0.2074  0.9097 -0.3598
 
              Baa    -0.0013    -0.693    -0.247    -0.231  0.0802  0.3293  0.9408
    56 H(1)   Bbb    -0.0012    -0.650    -0.232    -0.217  0.7765  0.5712 -0.2661
              Bcc     0.0025     1.344     0.479     0.448 -0.6250  0.7519 -0.2099
 
              Baa    -0.0019    -0.988    -0.353    -0.330  0.8265  0.0380  0.5617
    57 H(1)   Bbb    -0.0012    -0.630    -0.225    -0.210 -0.5536  0.2363  0.7986
              Bcc     0.0030     1.619     0.578     0.540  0.1024  0.9709 -0.2163
 
              Baa    -0.0015    -0.198    -0.071    -0.066 -0.3997 -0.2281  0.8878
    58 C(13)  Bbb    -0.0013    -0.172    -0.061    -0.057  0.8272 -0.5070  0.2422
              Bcc     0.0028     0.370     0.132     0.123  0.3948  0.8312  0.3913
 
              Baa    -0.0009    -0.464    -0.165    -0.155 -0.2627 -0.2516  0.9315
    59 H(1)   Bbb    -0.0008    -0.436    -0.156    -0.145  0.8577 -0.5031  0.1060
              Bcc     0.0017     0.900     0.321     0.300  0.4420  0.8268  0.3479
 
              Baa    -0.0014    -0.728    -0.260    -0.243  0.9547 -0.1557 -0.2537
    60 H(1)   Bbb    -0.0012    -0.648    -0.231    -0.216  0.1049 -0.6216  0.7763
              Bcc     0.0026     1.376     0.491     0.459  0.2785  0.7677  0.5771
 
              Baa    -0.0018    -0.974    -0.348    -0.325  0.0494 -0.5293  0.8470
    61 H(1)   Bbb    -0.0018    -0.935    -0.334    -0.312  0.8198 -0.4630 -0.3371
              Bcc     0.0036     1.909     0.681     0.637  0.5706  0.7110  0.4110
 
              Baa    -0.0015    -0.201    -0.072    -0.067  0.0964  0.8273  0.5534
    62 C(13)  Bbb    -0.0013    -0.170    -0.061    -0.057 -0.3666 -0.4875  0.7925
              Bcc     0.0028     0.371     0.132     0.124  0.9254 -0.2792  0.2563
 
              Baa    -0.0009    -0.503    -0.179    -0.168 -0.5211 -0.4291  0.7378
    63 H(1)   Bbb    -0.0009    -0.497    -0.177    -0.166 -0.0414  0.8761  0.4803
              Bcc     0.0019     0.999     0.357     0.333  0.8525 -0.2198  0.4743
 
              Baa    -0.0014    -0.733    -0.262    -0.245 -0.0231  0.6834  0.7297
    64 H(1)   Bbb    -0.0013    -0.684    -0.244    -0.228  0.2410  0.7121 -0.6594
              Bcc     0.0027     1.417     0.506     0.473  0.9702 -0.1606  0.1812
 
              Baa    -0.0009    -0.457    -0.163    -0.152 -0.1755  0.1350  0.9752
    65 H(1)   Bbb    -0.0008    -0.434    -0.155    -0.145  0.4632  0.8854 -0.0392
              Bcc     0.0017     0.891     0.318     0.297  0.8687 -0.4448  0.2179
 
              Baa    -0.0009    -0.121    -0.043    -0.040 -0.0857  0.9714  0.2215
    66 C(13)  Bbb    -0.0008    -0.114    -0.041    -0.038  0.9293  0.1580 -0.3337
              Bcc     0.0018     0.235     0.084     0.079  0.3591 -0.1772  0.9163
 
              Baa    -0.0007    -0.347    -0.124    -0.116  0.8164  0.4767 -0.3259
    67 H(1)   Bbb    -0.0006    -0.331    -0.118    -0.110 -0.4392  0.8790  0.1855
              Bcc     0.0013     0.678     0.242     0.226  0.3749 -0.0083  0.9270
 
              Baa    -0.0005    -0.268    -0.096    -0.089  0.4158  0.9089  0.0306
    68 H(1)   Bbb    -0.0005    -0.245    -0.087    -0.082  0.7709 -0.3344 -0.5420
              Bcc     0.0010     0.513     0.183     0.171  0.4825 -0.2490  0.8398
 
              Baa    -0.0025    -0.335    -0.120    -0.112  0.7154  0.5422 -0.4407
    69 C(13)  Bbb    -0.0024    -0.325    -0.116    -0.108 -0.2874  0.8033  0.5217
              Bcc     0.0049     0.660     0.236     0.220  0.6369 -0.2465  0.7305
 
              Baa    -0.0012    -0.628    -0.224    -0.209 -0.3194  0.8235  0.4688
    70 H(1)   Bbb    -0.0009    -0.489    -0.175    -0.163  0.6005  0.5586 -0.5721
              Bcc     0.0021     1.117     0.399     0.373  0.7331 -0.0988  0.6729
 
              Baa    -0.0015    -0.786    -0.280    -0.262  0.8079  0.3407 -0.4808
    71 H(1)   Bbb    -0.0012    -0.659    -0.235    -0.220 -0.0012  0.8168  0.5769
              Bcc     0.0027     1.445     0.516     0.482  0.5893 -0.4655  0.6603
 
              Baa    -0.0452     3.268     1.166     1.090 -0.0750  0.5754  0.8144
    72 O(17)  Bbb    -0.0412     2.978     1.062     0.993  0.7693  0.5530 -0.3199
              Bcc     0.0863    -6.246    -2.229    -2.083  0.6345 -0.6026  0.4841
 
              Baa    -0.0061    -0.813    -0.290    -0.271  0.7574  0.4865 -0.4355
    73 C(13)  Bbb    -0.0033    -0.449    -0.160    -0.150 -0.4317  0.8735  0.2250
              Bcc     0.0094     1.262     0.450     0.421  0.4899  0.0176  0.8716
 
              Baa    -0.0048    -0.185    -0.066    -0.062  0.6999  0.5751 -0.4235
    74 N(14)  Bbb    -0.0005    -0.020    -0.007    -0.007 -0.6392  0.7690 -0.0121
              Bcc     0.0053     0.205     0.073     0.068  0.3187  0.2792  0.9058
 
              Baa    -0.0015    -0.779    -0.278    -0.260  0.7911  0.4456 -0.4191
    75 H(1)   Bbb    -0.0013    -0.713    -0.254    -0.238 -0.5180  0.8524 -0.0714
              Bcc     0.0028     1.492     0.532     0.498  0.3254  0.2736  0.9051
 
              Baa    -0.0045    -2.402    -0.857    -0.801  0.9594  0.0478 -0.2778
    76 H(1)   Bbb    -0.0041    -2.185    -0.780    -0.729 -0.1684  0.8876 -0.4287
              Bcc     0.0086     4.587     1.637     1.530  0.2261  0.4581  0.8597
 
              Baa    -0.0007    -0.098    -0.035    -0.033 -0.2935  0.8856  0.3599
    77 C(13)  Bbb    -0.0007    -0.090    -0.032    -0.030  0.9374  0.3404 -0.0731
              Bcc     0.0014     0.188     0.067     0.063  0.1872 -0.3159  0.9301
 
              Baa    -0.0007    -0.366    -0.131    -0.122 -0.3133  0.7908  0.5258
    78 H(1)   Bbb    -0.0007    -0.349    -0.124    -0.116  0.9296  0.3685 -0.0002
              Bcc     0.0013     0.715     0.255     0.239  0.1939 -0.4887  0.8506
 
              Baa    -0.0005    -0.241    -0.086    -0.080 -0.1460  0.9438  0.2966
    79 H(1)   Bbb    -0.0004    -0.231    -0.082    -0.077  0.9807  0.1776 -0.0823
              Bcc     0.0009     0.472     0.168     0.157  0.1304 -0.2788  0.9515
 
              Baa    -0.0010    -0.558    -0.199    -0.186 -0.1317  0.9540  0.2694
    80 H(1)   Bbb    -0.0010    -0.521    -0.186    -0.174  0.9898  0.1416 -0.0175
              Bcc     0.0020     1.079     0.385     0.360  0.0548 -0.2644  0.9629
 
              Baa    -3.0838  -436.608  -155.792  -145.637  0.6756 -0.3791  0.6324
    81 Cu(63) Bbb    -0.1743   -24.683    -8.807    -8.233 -0.0542  0.8299  0.5553
              Bcc     3.2581   461.290   164.600   153.870  0.7353  0.4094 -0.5401
 

 ---------------------------------------------------------------------------------

 1\1\GINC-LONG-70A4001LUX\SP\UB3PW91\6-311++G(3df,3pd)\C23H44Cu1N7O6(1+
 ,2)\LONG\30-Jun-2020\0\\# b3pw91/6-311++g(3df,3pd) geom=connectivity\\
 5h8x\\1,2\C,-1,-5.936999,0.887107,1.04687\C,0,-6.211065,-0.175436,-0.0
 3795\C,0,-5.152176,-1.294322,-0.078186\C,0,-3.792524,-0.851583,-0.6079
 96\O,0,-3.597025,0.213846,-1.244281\O,0,-2.804008,-1.745713,-0.353294\
 C,-1,-3.111952,3.768657,-2.619039\C,0,-1.772297,3.846861,-3.383848\C,0
 ,-0.735859,2.916179,-2.814278\C,0,-0.804936,1.974807,-1.80063\N,0,0.57
 965,2.825394,-3.308266\C,0,1.252297,1.852484,-2.608267\N,0,0.435827,1.
 328686,-1.685324\C,-1,3.942698,4.319874,1.661608\C,0,4.342294,2.973249
 ,2.300044\C,0,3.57404,1.805172,1.740639\C,0,2.526423,1.716309,0.836985
 \N,0,3.84279,0.475525,2.109461\C,0,2.977183,-0.355609,1.440853\N,0,2.1
 71613,0.374158,0.661551\H,0,-4.979344,1.389861,0.862955\H,0,-5.908205,
 0.431928,2.047996\H,0,-6.722874,1.65299,1.052821\H,0,-7.195344,-0.6324
 23,0.137449\H,0,-6.250571,0.311689,-1.020282\H,0,-5.004325,-1.741221,0
 .914267\H,0,-5.488862,-2.113868,-0.731521\H,0,-3.504789,2.745512,-2.60
 4238\H,0,-3.856114,4.417247,-3.095073\H,0,-2.990895,4.097757,-1.57959\
 H,0,-1.945259,3.59636,-4.441871\H,0,-1.398101,4.882008,-3.365386\H,0,-
 1.648975,1.683516,-1.196715\H,0,0.960402,3.374727,-4.068322\H,0,2.2652
 61,1.536085,-2.795833\H,0,4.125981,4.315988,0.580162\H,0,2.881658,4.54
 0269,1.830757\H,0,4.528397,5.13491,2.100535\H,0,4.184623,3.029441,3.38
 7804\H,0,5.420163,2.80844,2.150595\H,0,2.005741,2.504182,0.321299\H,0,
 4.551682,0.181286,2.769374\H,0,2.942061,-1.427709,1.537465\O,0,-0.6536
 91,-1.264569,-1.4842\H,0,-0.86752,-0.79914,-2.318156\H,0,-1.854481,-1.
 502668,-0.825371\C,0,3.356359,-1.957877,-1.87391\O,0,2.586625,-0.96927
 ,-2.038146\N,0,2.8659,-3.218643,-1.628235\C,0,1.436036,-3.519746,-1.66
 7667\C,0,0.72512,-3.412665,-0.313145\O,0,0.967103,-2.441441,0.488099\N
 ,0,-0.200181,-4.359981,-0.055813\H,0,0.933847,-2.771631,-2.2935\H,0,1.
 288825,-4.511833,-2.11004\H,0,3.519291,-3.977649,-1.4774\H,0,-0.346546
 ,-5.083967,-0.750639\C,0,-1.149123,-4.301975,1.073605\H,0,-1.72924,-5.
 228645,1.08807\H,0,-0.604291,-4.216636,2.019743\H,0,-1.828869,-3.45122
 2,0.951439\C,0,4.866434,-1.819358,-1.950968\H,0,5.14676,-1.526991,-2.9
 69634\H,0,5.188848,-1.015862,-1.280563\H,0,5.400432,-2.739855,-1.69266
 \C,0,-1.752093,0.775947,4.605527\H,0,-1.708048,-0.231218,5.049248\H,0,
 -2.590678,1.280807,5.103252\C,0,-2.079983,0.695669,3.094417\H,0,-3.063
 454,0.224246,2.948507\H,0,-2.145825,1.702083,2.6685\O,0,-0.733012,0.36
 6188,1.096656\C,0,-1.079535,-0.071716,2.236739\N,0,-0.587726,-1.251406
 ,2.710101\H,0,-0.866452,-1.608069,3.613409\H,0,0.002213,-1.814812,2.09
 3267\C,0,-0.445899,1.540719,4.907363\H,0,-0.503534,2.569775,4.529356\H
 ,0,-0.261261,1.589003,5.98761\H,0,0.42104,1.057457,4.43694\Cu,0,0.6816
 18,-0.311279,-0.484194\\Version=ES64L-G09RevD.01\State=2-A\HF=-3377.95
 20273\S2=0.752093\S2-1=0.\S2A=0.750004\RMSD=6.106e-10\Dipole=4.0572705
 ,-1.4910419,0.7060754\Quadrupole=-1.6100872,9.5978184,-7.9877313,-1.05
 42442,-2.7854729,-5.2838089\PG=C01 [X(C23H44Cu1N7O6)]\\@


 IF YOU DON'T HAVE THE LAW - ARGUE THE FACTS.
 IF YOU DON'T HAVE THE FACTS - ARGUE THE LAW.
 IF YOU DON'T HAVE EITHER - POUND THE TABLE.
 Job cpu time:       5 days 23 hours 52 minutes 30.0 seconds.
 File lengths (MBytes):  RWF=   4753 Int=      0 D2E=      0 Chk=    239 Scr=      1
 Normal termination of Gaussian 09 at Tue Jun 30 03:36:42 2020.
